Gaussian 09 GINC-KIMIK2065 CBGUSER 000197810 EM64L-G09RevD.01 6-Nov-2017 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 334.21769999999975 0 1 AuxInfo=1/0/N:18,17,24,12,20,16,13,26,25,14,10,11,15,9,22,23,21,7,8,19,6,1,3,5,4,2/CRV:2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.3/rA:45OOOOONCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s7;s8;s9;s6;s11s12;s10s13;s11;s10;s6;s2s15;s14;s4s16;s3s19;s5s20s21;s17s22;s2s3;s4s5;s7;s8;s9;s12;s12;s13;s13;s16;s17;s18;s18;s18;s20;s1;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1435.inp" -scrdir="/scratch/" chk=000197810.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 000197810 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 18 19 20 20 21 22 24 25 25 26 26 9 40 19 25 22 25 21 26 23 26 8 13 18 8 9 10 27 11 28 12 29 15 17 14 16 14 30 31 15 32 33 20 19 21 34 24 35 36 37 38 22 23 39 23 24 41 42 43 44 45 1.4206 0.9991 1.3922 1.466 1.3907 1.4644 1.3912 1.4648 1.3876 1.4668 1.5079 1.5018 1.4904 1.553 1.5509 1.5076 1.1215 1.5145 1.1251 1.5424 1.1171 1.4228 1.3972 1.3979 1.424 1.4983 1.1172 1.1102 1.5009 1.1189 1.1158 1.427 1.3833 1.3712 1.0864 1.4119 1.09 1.1046 1.0995 1.1023 1.4222 1.3713 1.0865 1.4285 1.3776 1.0855 1.098 1.0975 1.0978 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 19 22 21 23 8 8 13 8 8 8 9 9 10 6 6 6 7 7 11 1 1 1 7 7 12 7 7 15 8 8 14 9 9 9 14 14 30 6 6 6 15 15 32 11 11 12 10 10 13 11 11 21 10 10 24 6 6 6 36 36 37 2 2 15 14 14 23 4 4 16 3 3 19 5 5 20 17 17 22 2 2 2 3 3 42 4 4 4 5 5 44 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 40 25 25 26 26 13 18 18 9 10 27 10 27 27 7 11 28 11 28 28 7 12 29 12 29 29 15 17 17 14 16 16 14 30 31 30 31 31 15 32 33 32 33 33 12 20 20 13 19 19 21 34 34 24 35 35 36 37 38 37 38 38 15 22 22 23 39 39 16 23 23 19 24 24 20 21 21 22 41 41 3 42 43 42 43 43 5 44 45 44 45 45 110.8127 105.8637 106.0117 105.9402 106.0758 110.1527 113.5865 109.8108 111.9984 110.9303 106.8519 110.3739 107.284 109.2395 107.55 111.909 111.0259 110.0138 107.6827 108.5723 113.3571 108.9619 101.8964 112.1189 109.9735 110.0551 118.8504 119.7083 121.4393 121.332 117.1446 121.5114 116.8829 106.9153 109.0869 108.9926 109.1339 105.1882 112.4645 106.7669 113.0575 109.0186 108.8639 106.4096 122.847 121.0392 116.1041 123.5664 115.6705 120.7604 116.7673 121.4214 121.8113 122.4154 119.639 117.9445 108.8085 115.0286 109.2403 108.3608 106.6925 108.3909 127.5499 110.0033 122.4464 116.8467 121.2528 121.9005 128.2103 109.9284 121.8613 109.9503 127.9536 122.0956 128.1641 109.875 121.9596 115.9324 121.7434 122.3237 108.1485 107.8713 107.7965 107.9305 107.8682 116.9465 108.1805 107.928 107.9282 107.7984 107.7998 116.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 40 40 40 25 25 19 19 19 25 25 22 22 22 26 26 21 21 21 26 26 23 23 23 13 13 13 18 18 18 8 8 8 18 18 18 8 8 8 13 13 13 9 9 9 10 10 10 27 27 27 8 8 8 10 10 10 27 27 27 8 8 9 9 27 27 6 6 7 7 28 28 1 1 1 7 7 7 29 29 29 7 7 17 17 7 7 15 15 8 8 16 16 8 8 14 14 9 9 30 30 31 31 6 6 32 32 33 33 11 11 12 12 10 10 13 13 11 11 34 34 10 10 35 35 2 2 15 15 14 14 39 39 4 4 16 16 3 3 19 19 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 19 19 25 25 25 22 22 25 25 25 21 21 26 26 26 23 23 26 26 26 8 8 8 8 8 8 13 13 13 13 13 13 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 7 12 29 15 22 3 42 43 19 24 2 42 43 16 23 5 44 45 20 21 4 44 45 7 11 28 7 11 28 15 32 33 15 32 33 36 37 38 36 37 38 6 11 28 6 11 28 6 11 28 1 12 29 1 12 29 1 12 29 15 17 15 17 15 17 14 16 14 16 14 16 14 30 31 14 30 31 14 30 31 13 19 13 19 24 35 24 35 12 20 12 20 21 34 21 34 11 20 11 20 11 20 10 19 10 19 10 19 23 39 23 39 2 22 2 22 4 23 4 23 22 41 22 41 3 24 3 24 5 21 5 21 5 20 5 20 17 41 17 41 46.8189 -78.7759 164.9324 179.2248 -0.9898 1.4921 -115.0014 117.8731 0.8379 -179.4205 -1.4357 115.0194 -117.7701 -179.9857 0.045 0.0112 -116.3738 116.3978 -179.4842 0.0916 -0.0635 116.4054 -116.5334 68.7797 -170.2837 -48.7922 -167.5675 -46.6309 74.8606 -45.4254 -164.9548 78.3715 -171.2456 69.225 -47.4487 64.9701 -56.7846 -178.909 -171.191 67.0543 -55.0701 67.3195 -54.8006 -172.9586 -56.4962 -178.6163 63.2257 -175.4746 62.4053 -55.7527 -71.0687 52.8202 175.6112 53.0583 176.9471 -60.2619 171.985 -64.1262 58.6648 23.7753 -156.7342 -100.9642 78.5262 141.3062 -39.2034 -90.1051 91.1374 29.3927 -149.3648 147.0002 -31.7573 102.168 -20.2132 -133.4791 -24.1423 -146.5235 100.2106 -146.8872 90.7317 -22.5343 -1.2859 179.3092 179.2329 -0.1721 -179.2966 0.308 0.1802 179.7848 -1.2943 179.8796 177.4087 -1.4173 -179.9885 0.0617 1.2564 -178.6934 -1.7082 177.1717 119.5889 -61.5312 -126.0372 52.8426 11.7451 -168.879 129.9558 -50.6683 -114.3514 65.0244 0.5881 -179.3495 -178.3136 1.7487 179.7801 0.019 0.3571 -179.4039 179.6953 -0.3388 -0.3552 179.6107 -0.0216 179.7127 -179.6325 0.1017 0.0998 -179.6597 179.8982 0.1387 179.8578 0.3279 -0.205 -179.7348 -0.0889 179.5181 179.9396 -0.4535 -179.8468 0.4207 -0.1336 -179.8661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15942 LenP2D= 50466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00177 0.00506 0.00720 0.00933 0.01019 0.01215 0.01261 0.01294 0.01518 0.01571 0.01690 0.01827 0.01855 0.01943 0.01981 0.02015 0.02028 0.02044 0.02057 0.02111 0.02138 0.02156 0.02199 0.02238 0.02892 0.03357 0.03853 0.04290 0.04589 0.04917 0.05300 0.05418 0.05599 0.05765 0.06273 0.06671 0.06909 0.06960 0.07203 0.07327 0.07470 0.07652 0.09145 0.09582 0.09684 0.09837 0.10088 0.10115 0.10950 0.11556 0.11568 0.11790 0.11831 0.15128 0.15811 0.15991 0.15998 0.16000 0.16014 0.16065 0.16375 0.16793 0.17944 0.18775 0.20518 0.21387 0.22567 0.23147 0.23682 0.23755 0.24228 0.24279 0.24778 0.24920 0.24961 0.24994 0.25041 0.25737 0.26674 0.27926 0.29850 0.30164 0.31065 0.31117 0.31449 0.31563 0.31730 0.31817 0.31851 0.31967 0.32140 0.32559 0.32796 0.33038 0.33279 0.33458 0.33626 0.33862 0.33894 0.33931 0.33953 0.33961 0.34126 0.34839 0.35221 0.35237 0.35334 0.35427 0.35581 0.35757 0.38219 0.38472 0.39064 0.39619 0.40533 0.42116 0.43440 0.44506 0.44712 0.44943 0.45606 0.46739 0.47341 0.47505 0.48833 0.49034 0.50781 0.60217 RFO step: Lambda=-7.83692024D-06. 1 2 3 0.00115431 0.00000234 0.00000000 0.00030808 0.00030807 0.00030807 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 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-3.09163 1.11555 -3.00814 -0.92701 -3.08252 -0.92302 1.15811 0.42346 -2.73589 -1.71778 1.40606 2.49895 -0.66040 -1.63717 1.53159 0.45368 -2.66075 2.55145 -0.56298 1.44744 -0.69740 -2.71061 -0.71630 -2.86114 1.40884 -2.79445 1.34390 -0.66931 -0.04926 3.11521 3.11008 -0.00863 -3.11491 0.02381 0.00870 -3.13577 -0.06552 3.13371 3.04830 -0.03565 -3.13538 0.00750 0.03318 -3.10712 0.20374 -2.99431 2.32078 -0.87727 -1.92970 1.15543 0.25358 -2.91195 2.36000 -0.80553 -1.89335 1.22431 0.01418 -3.13739 -3.07207 0.05954 3.11939 -0.00037 0.00035 -3.11941 -3.14145 -0.01005 -0.00115 3.13025 0.00067 -3.13948 -3.13805 0.00498 -0.00072 -3.11290 3.12216 0.00998 3.12919 0.00907 -0.00239 -3.12251 -0.00171 3.12178 -3.13473 -0.01124 -3.11643 0.02373 -0.00979 3.13037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000039 0.009797 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.709338e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 18 19 20 20 21 22 24 25 25 26 26 9 40 19 25 22 25 21 26 23 26 8 13 18 8 9 10 27 11 28 12 29 15 17 14 16 14 30 31 15 32 33 20 19 21 34 24 35 36 37 38 22 23 39 23 24 41 42 43 44 45 1.4597 1.0313 1.4238 1.4888 1.4221 1.4851 1.4193 1.488 1.4172 1.4887 1.5277 1.4902 1.4813 1.5532 1.5686 1.519 1.1083 1.526 1.1162 1.5456 1.1072 1.4264 1.4167 1.4237 1.4295 1.5258 1.1056 1.111 1.5155 1.1061 1.1184 1.4277 1.3979 1.3912 1.0938 1.42 1.096 1.0998 1.1146 1.1044 1.4062 1.3928 1.094 1.4103 1.3968 1.0925 1.1063 1.1013 1.1034 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 19 22 21 23 8 8 13 8 8 8 9 9 10 6 6 6 7 7 11 1 1 1 7 7 12 7 7 15 8 8 14 9 9 9 14 14 30 6 6 6 15 15 32 11 11 12 10 10 13 11 11 21 10 10 24 6 6 6 36 36 37 2 2 15 14 14 23 4 4 16 3 3 19 5 5 20 17 17 22 2 2 2 3 3 42 4 4 4 5 5 44 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 40 25 25 26 26 13 18 18 9 10 27 10 27 27 7 11 28 11 28 28 7 12 29 12 29 29 15 17 17 14 16 16 14 30 31 30 31 31 15 32 33 32 33 33 12 20 20 13 19 19 21 34 34 24 35 35 36 37 38 37 38 38 15 22 22 23 39 39 16 23 23 19 24 24 20 21 21 22 41 41 3 42 43 42 43 43 5 44 45 44 45 45 105.0935 104.865 105.079 105.4491 105.5764 110.217 115.8888 110.29 109.082 111.4703 107.8811 112.2027 107.0982 108.9204 106.4842 113.2206 108.2441 111.134 109.4299 108.2477 111.5703 111.1549 106.3835 109.8498 108.7432 109.0248 119.1499 120.4386 120.4037 121.2043 118.2702 120.5073 114.6478 107.3557 109.2091 110.2861 108.3322 106.7236 112.6545 108.2674 110.4085 109.7109 109.1377 106.4704 121.9502 120.0515 117.9191 122.4673 116.4214 121.0982 118.158 120.839 121.003 122.307 118.8925 118.8004 110.2506 112.8453 108.5238 108.5794 108.4286 108.102 126.596 110.5073 122.8876 118.2664 120.6935 121.0376 128.0472 110.5915 121.3593 110.4332 127.9254 121.6175 127.86 110.5051 121.6256 116.3588 122.0138 121.6274 107.7106 108.8527 108.9303 109.0678 109.0461 113.0939 107.8536 109.0207 109.0195 108.93 108.9575 112.9348 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 40 40 40 25 25 19 19 19 25 25 22 22 22 26 26 21 21 21 26 26 23 23 23 13 13 13 18 18 18 8 8 8 18 18 18 8 8 8 13 13 13 9 9 9 10 10 10 27 27 27 8 8 8 10 10 10 27 27 27 8 8 9 9 27 27 6 6 7 7 28 28 1 1 1 7 7 7 29 29 29 7 7 17 17 7 7 15 15 8 8 16 16 8 8 14 14 9 9 30 30 31 31 6 6 32 32 33 33 11 11 12 12 10 10 13 13 11 11 34 34 10 10 35 35 2 2 15 15 14 14 39 39 4 4 16 16 3 3 19 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 19 19 25 25 25 22 22 25 25 25 21 21 26 26 26 23 23 26 26 26 8 8 8 8 8 8 13 13 13 13 13 13 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 7 12 29 15 22 3 42 43 19 24 2 42 43 16 23 5 44 45 20 21 4 44 45 7 11 28 7 11 28 15 32 33 15 32 33 36 37 38 36 37 38 6 11 28 6 11 28 6 11 28 1 12 29 1 12 29 1 12 29 15 17 15 17 15 17 14 16 14 16 14 16 14 30 31 14 30 31 14 30 31 13 19 13 19 24 35 24 35 12 20 12 20 21 34 21 34 11 20 11 20 11 20 10 19 10 19 10 19 23 39 23 39 2 22 2 22 4 23 4 23 22 41 22 41 3 24 3 24 5 21 5 21 5 20 5 20 17 41 17 28.4787 -94.5112 146.9277 173.9064 -7.1767 11.4895 -106.6371 129.6328 7.2571 -174.5189 -11.5305 106.4575 -129.5991 -179.4952 1.0264 -1.5394 -119.6741 116.6274 -179.7687 -0.8759 1.4859 119.6789 -116.7207 69.5571 -168.0241 -48.012 -164.3219 -41.9031 78.1091 -48.0281 -169.5376 74.2706 -177.2427 61.2478 -54.944 59.3113 -62.286 177.9297 -174.6046 63.7981 -55.9862 68.5547 -55.1704 -174.6643 -55.8983 -179.6234 60.8828 -175.437 60.838 -58.6559 -60.1058 63.6254 -177.1343 63.916 -172.3529 -53.1126 -176.6142 -52.883 66.3572 24.2531 -156.7642 -98.4279 80.5548 143.1739 -37.8434 -93.7994 87.7464 25.9936 -152.4606 146.1905 -32.2637 82.9225 -39.9699 -155.3199 -41.0509 -163.9433 80.7067 -160.1184 76.9891 -38.3608 -2.8073 178.4981 178.2096 -0.485 -178.4743 1.364 0.4957 -179.6661 -3.7596 179.5433 174.6602 -2.0369 -179.6415 0.4328 1.8932 -178.0326 11.685 -171.5504 132.9847 -50.2507 -110.5496 66.2149 14.519 -166.8464 135.2049 -46.1604 -108.4926 70.1421 0.8119 -179.7594 -176.0166 3.4122 178.7622 -0.0297 0.0485 -178.7435 -179.9991 -0.5709 -0.0735 179.3547 0.0339 -179.8863 -179.8045 0.2753 -0.036 -178.3909 178.9285 0.5736 179.299 0.517 -0.1277 -178.9097 -0.098 178.8754 -179.617 -0.6436 -178.6013 1.3192 -0.5557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:18,17,24,12,20,16,13,26,25,14,10,11,15,9,22,23,21,7,8,19,6,1,3,5,4,2/CRV:2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.3/rA:45OOOOONCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s7;s8;s9;s6;s11s12;s10s13;s11;s10;s6;s2s15;s14;s4s16;s3s19;s5s20s21;s17s22;s2s3;s4s5;s7;s8;s9;s12;s12;s13;s13;s16;s17;s18;s18;s18;s20;s1;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340355 0.000000 6.137775 2.372938 0.000000 7.235734 9.805664 11.212388 0.000000 6.990698 10.734451 11.940346 2.374397 0.000000 2.872359 4.470822 6.075831 5.677095 6.369150 0.000000 2.483958 5.005180 5.644917 6.154610 6.412671 2.469338 0.000000 3.134155 5.152602 6.338423 4.988794 5.649611 1.507857 1.552992 0.000000 1.420554 5.786905 6.350918 6.567430 6.295290 3.039927 1.550869 2.573193 0.000000 2.906292 3.715622 4.138174 7.434661 7.879901 2.880617 1.507561 2.521358 2.511152 0.000000 3.678838 6.638019 7.820669 3.720929 4.138460 2.504268 2.513014 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5.074210 6.122125 2.155800 2.193594 1.116246 3.514790 2.794845 2.154364 3.990927 2.611138 3.402965 2.952964 2.639521 3.984993 2.947458 4.197963 4.579262 4.001434 5.072324 4.785231 5.024232 6.370462 6.286840 2.488937 0.000000 2.065993 6.061933 6.276317 7.603089 7.194534 3.950041 2.191483 3.499063 1.107199 2.747566 3.972981 2.174940 4.489901 3.495016 3.834004 5.396987 3.018876 5.240681 4.774964 4.688799 6.186980 4.935247 5.894746 4.216001 6.827099 8.167664 2.528670 4.353160 0.000000 2.556424 7.846444 8.576282 6.200723 5.211522 4.304880 3.475832 3.883698 2.151890 4.699221 3.366337 1.105599 5.488210 2.172635 5.510752 4.583451 5.403104 5.006343 6.724568 2.763736 4.847368 7.228213 4.110021 6.684244 8.872009 6.399041 3.747897 4.926445 2.590926 0.000000 3.390102 7.880272 8.296360 6.103702 5.253929 4.652252 2.957959 3.681835 2.180150 4.266610 3.221160 1.110998 5.678845 2.151489 5.405269 4.424615 4.711078 5.585550 6.594918 2.846299 4.755520 6.888016 4.118927 6.094655 8.822888 6.377764 2.682970 4.485389 2.374089 1.778644 0.000000 3.632107 2.839555 4.909293 7.664665 8.541745 2.116019 3.864025 3.422315 4.375357 3.369902 4.655126 5.515975 1.106115 5.499882 2.156599 5.356262 4.553591 2.674851 2.757812 6.764299 6.608236 4.123258 7.212575 4.896442 4.259862 8.802655 4.888262 3.675458 5.013772 5.937930 6.388899 0.000000 4.448692 3.145487 5.079183 6.856123 8.099380 2.152669 3.621212 2.852756 4.680400 3.222197 4.158009 5.652326 1.118434 5.327594 2.158457 4.567163 4.433037 2.662086 2.910620 6.564476 5.926924 4.217940 6.785521 4.875685 4.598189 8.153887 4.391444 2.547094 5.407515 6.338293 6.380401 1.782100 0.000000 5.354052 7.141595 8.651958 2.835114 4.490565 3.407681 4.172673 2.742977 5.001601 5.146475 2.200656 4.774778 4.351555 3.471193 5.205089 1.093818 6.362001 3.092201 6.464272 3.958399 2.167857 7.467683 3.437421 7.461231 8.529761 4.221331 4.312551 2.443223 6.020310 5.522700 5.319025 5.162008 4.097571 0.000000 4.284456 5.271257 4.682717 8.700989 8.805887 4.908963 2.738382 4.188206 3.313987 2.169900 5.165314 4.401323 4.746496 5.258989 3.451642 6.361694 1.095966 6.370888 3.861432 6.531386 7.400050 3.389461 7.473074 2.171862 5.678396 9.521609 2.514062 4.392986 2.802956 5.189016 4.225934 5.485152 5.312340 6.631884 0.000000 3.713079 6.364555 8.190336 4.490694 5.245956 2.128696 4.087601 2.810963 4.200615 4.910882 2.614919 4.237554 3.398226 3.371629 4.621685 2.766674 6.304836 1.099771 5.872256 4.065980 3.547657 7.074740 4.112461 7.301224 7.807258 5.439193 4.841241 3.385408 5.283884 4.505864 5.238729 3.652005 3.702552 2.948010 6.772925 0.000000 4.660564 5.519003 7.514785 4.915398 6.307568 2.172197 4.321757 2.879672 4.997727 4.769206 3.259030 5.347694 2.765767 4.474012 4.158744 3.094512 6.164575 1.114593 5.243945 5.318661 4.196969 6.537492 5.175733 6.969195 7.004277 6.179580 5.029270 2.856558 6.024705 5.868261 6.228438 3.129845 2.513148 2.616668 6.798383 1.798037 0.000000 3.941878 5.183635 7.274275 6.118086 7.033390 2.110299 4.559371 3.479632 4.782625 4.842245 3.976478 5.322260 2.632494 4.812845 4.068435 4.274161 6.224932 1.104425 5.039103 5.723574 5.247380 6.375666 5.883121 6.922414 6.627240 7.163677 5.515434 3.898296 5.733222 5.565838 6.355189 2.388713 2.930200 4.148138 6.936193 1.788067 1.796394 0.000000 4.832687 9.673771 10.588369 4.495079 2.832436 5.525866 4.939461 4.764941 4.245537 6.430244 3.465128 2.731979 6.928518 2.197650 7.230211 3.958548 7.233472 5.754540 8.580547 1.093956 3.441198 9.191801 2.169728 8.625723 10.847234 4.221506 4.843937 5.539179 4.865952 2.633027 2.841759 7.533774 7.484458 5.052196 6.920211 4.933591 6.312293 6.538967 0.000000 1.031308 4.981623 6.262985 6.517634 6.649119 1.678773 2.424592 2.381576 1.994567 2.931850 3.044820 2.919051 2.563833 3.229457 2.944869 4.233618 4.132172 2.679202 4.139125 4.483464 5.206243 5.057224 5.304455 5.096983 6.176521 7.313928 3.468861 3.379493 2.838368 3.163350 3.909388 2.797844 3.568652 4.640374 4.601102 2.853532 3.663197 2.950458 5.038435 0.000000 5.873062 4.502904 2.850370 10.810424 11.163449 6.260601 4.751092 5.973041 5.373746 3.479564 7.247403 6.708231 5.504880 7.550064 3.990130 8.364638 2.203343 7.692066 3.443085 8.900623 9.554252 2.178353 9.789981 1.092500 4.226054 11.774820 4.816400 5.986358 4.832409 7.383620 6.675850 5.968172 5.943137 8.415108 2.527372 8.351192 8.044939 8.007455 9.337888 6.074915 0.000000 6.613149 2.122448 2.122028 11.872693 12.661502 6.272377 6.604672 7.038881 7.118182 5.204839 8.514315 8.638148 4.930684 9.168850 4.228164 9.413980 5.193394 7.171997 2.950528 10.574331 10.744705 2.950472 11.261331 4.236199 1.106301 13.034125 7.352883 7.066729 7.059395 9.064605 9.186911 4.516270 5.222462 9.180671 6.205564 8.128989 7.481714 6.846142 11.190705 6.356208 4.722288 0.000000 7.464214 2.119724 2.118025 11.768884 12.842961 6.562366 6.876971 7.146262 7.745255 5.452650 8.665837 9.204337 5.096939 9.528990 4.435989 9.375794 5.437467 7.396809 3.114129 10.931417 10.758217 3.113788 11.456712 4.439587 1.101329 13.045413 7.480686 6.883513 7.791239 9.806806 9.691671 4.921067 5.005985 8.962291 6.460658 8.437238 7.439749 7.210318 11.665420 7.060257 4.901623 1.841911 0.000000 8.499348 11.820775 13.115320 2.121767 2.121182 7.635735 7.741578 6.787341 7.928488 9.133795 5.376520 6.764096 8.910121 5.374696 9.615820 4.360246 10.121615 7.196913 10.969944 4.357130 3.053937 11.800795 3.053593 11.448645 13.173349 1.103404 7.477827 6.853976 8.796846 7.120290 6.876711 9.641850 8.864830 4.823136 9.962675 6.409178 7.012704 8.118680 4.816359 8.173205 12.249279 13.768314 13.691346 0.000000 8.136300 11.602616 13.137816 2.122221 2.122003 7.254115 7.861238 6.752262 7.878304 9.227750 5.344027 6.769438 8.595850 5.352512 9.516378 4.335171 10.370523 6.536735 10.882120 4.339085 3.032413 11.860681 3.033037 11.665982 13.021645 1.104031 7.853201 6.971916 8.840003 6.930822 7.144774 9.150077 8.607519 4.804100 10.349795 5.621829 6.432255 7.293800 4.807381 7.734720 12.557254 13.510434 13.569749 1.840055 0.000000 0.5961468 0.0986262 0.0920137 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= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15869 LenP2D= 50170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1202.46685317746 -1202.51570181657 -0.048848639105 -1202.73827198980 -0.222570173235 -1202.76712084023 -0.028848850422 -1202.80050988767 -0.033389047446 -1202.80303164976 -0.002521762084 -1202.80312157416 -0.000089924408 -1202.80314821791 -0.000026643746 -1202.80315339565 -0.000005177738 -1202.80326398444 -0.000110588789 -1202.80327752400 -0.000013539568 -1202.80327677682 0.000000747181 -1202.80327769019 -0.000000913370 -1202.80327770112 -0.000000010930 -1202.80327770161 -0.000000000485 -1202.80327770172 -0.000000000112 -1202.80327770176 -0.000000000040 -1202.80327770 17 1.198106668019e+03 -7.510670323131e+03 2.758777628900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. 5.43616918e-01 -9.25738747e-01 -5.20891177e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 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 -0.018266984 -0.009583195 0.029644633 0.003186551 -0.015831664 0.008190200 -0.016676307 0.004502005 -0.004681129 0.002934514 -0.014408012 -0.007342404 0.013965142 0.009290337 0.004224996 -0.004765235 -0.012202390 -0.003169909 0.003712148 0.001332939 -0.010667519 -0.002213820 0.009996159 -0.000492625 0.007435342 0.011266199 -0.006054488 0.007226871 -0.004163704 -0.000094601 -0.007471046 -0.010637575 -0.007419549 -0.000891169 0.015810866 0.005111430 0.003608799 0.000042702 0.015321818 0.006757297 0.007079863 0.002394450 0.001003415 0.003643142 -0.001257033 -0.004139727 0.001943890 -0.000185486 -0.003221617 0.007139624 -0.004011762 0.002317874 0.011770437 0.012993096 -0.004963822 0.019917646 -0.011576481 -0.007036934 0.001052445 0.001267846 0.003996142 0.015335446 0.007740669 0.014267832 -0.010868628 0.007511301 -0.009082364 -0.015297974 -0.006926024 0.001213276 0.007251683 -0.003089436 -0.005625068 -0.002897723 0.000996131 0.006594482 -0.001865008 -0.001175846 -0.001996507 -0.002577344 0.006621220 0.000446255 -0.000712994 0.005026745 0.005550486 -0.005745486 -0.004981747 -0.003358809 0.000735977 -0.005573117 0.001468831 -0.001182154 -0.001111455 0.001878213 -0.000469610 -0.006623275 0.003821442 -0.001258300 -0.000752483 -0.001633608 -0.003389913 -0.002020205 0.003168320 0.002639120 -0.001462693 -0.001045119 -0.001883646 -0.001707112 -0.001163080 -0.004979823 -0.007754889 -0.003119497 -0.000624177 0.000258513 0.001418836 0.004185450 0.001551984 0.002099880 -0.003266474 -0.007714529 -0.003419636 0.002670342 -0.001994831 -0.006266710 -0.004754075 0.001246995 -0.006509911 -0.004267624 0.002403704 0.007401368 -0.002708666 -0.000631457 0.007393651 -0.002030116 -0.002033647 0.029644633 0.007259671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.81967604519 -1202.82006432291 -0.000388277711 -1202.82006794741 -0.000003624501 -1202.82006985589 -0.000001908484 -1202.82034904617 -0.000279190282 -1202.82035803727 -0.000008991097 -1202.82035659659 0.000001440677 -1202.82035830872 -0.000001712126 -1202.82035832573 -0.000000017014 -1202.82035832647 -0.000000000734 -1202.82035832661 -0.000000000140 -1202.82035832660 0.000000000002 -1202.82035833 12 1.197203394729e+03 -7.473271558678e+03 2.740536189951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13232 0.85946 0.94025 0.91531 1.30621 1.07397 1.06354 0.53170 0.24775 0.37796 1.13241 0.85926 0.95255 0.91121 0.95869 1.13902 1.30710 0.17691 0.37343 0.46435 1.13242 0.85925 0.95379 0.91141 1.07771 1.07542 1.25175 0.32192 0.27149 0.41004 1.13241 0.85926 0.95347 0.91013 0.93998 1.17017 1.29547 0.16303 0.39059 0.45403 1.13241 0.85925 0.95393 0.90948 1.02221 1.10031 1.28281 0.26177 0.30447 0.43790 1.15944 0.83082 0.82182 0.79724 0.90541 1.03062 1.05854 0.08950 0.26007 0.26058 1.17427 0.81390 0.71294 0.70219 0.86754 0.87082 0.90255 0.06781 0.07270 0.19656 1.17437 0.81388 0.72061 0.68329 0.87978 0.87410 0.83133 0.05282 0.12467 0.12749 1.17446 0.81396 0.73403 0.60055 0.88982 0.88673 0.75505 0.11239 0.12667 0.04214 1.17434 0.81376 0.74719 0.44105 0.90185 0.88334 0.80908 -0.14384 -0.24450 0.13021 1.17432 0.81381 0.74199 0.46320 0.88918 0.88992 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1.17432 0.81413 0.74526 0.54813 0.92289 0.88935 0.82346 0.08146 0.12947 0.22808 1.17462 0.81398 0.77669 0.61759 0.75911 0.79359 0.93894 0.05905 0.09878 0.16931 1.17462 0.81398 0.77754 0.61956 0.80889 0.72265 0.95912 0.05990 0.08215 0.18422 0.51291 0.24846 0.51476 0.23750 0.51998 0.26018 0.50844 0.23526 0.51058 0.27566 0.51205 0.22835 0.50888 0.26733 0.51264 0.22087 0.51622 0.24117 0.51196 0.22360 0.51037 0.28838 0.51238 0.25747 0.51130 0.22835 0.45066 0.15874 0.51134 0.23906 0.51438 0.25267 0.51495 0.24690 0.51460 0.24749 0.51458 0.24856 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 O O O O O N 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 -0.448482 -0.274939 -0.265184 -0.268547 -0.264540 -0.214050 -0.381277 -0.282335 -0.135806 0.487518 0.338810 -0.580267 -0.509145 0.314056 0.172254 -0.537979 -0.454418 -0.630130 0.003727 -0.503206 0.159630 0.156361 0.167763 -0.356543 -0.201652 -0.202629 0.238628 0.247733 0.219838 0.256304 0.213762 0.259601 0.223790 0.266483 0.242609 0.264437 0.201245 0.230149 0.260346 0.390598 0.249608 0.232950 0.238153 0.237911 0.236862 0.00000 4.26382257e-01 -8.69792045e-01 -7.30222317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0838 -2.2108 -1.8560 3.0833 -133.1829 -142.6781 -158.3309 3.4057 -2.6783 -8.4023 11.5477 2.0525 -13.6002 3.4057 -2.6783 -8.4023 61.2810 25.4469 -7.9207 -13.4392 -83.4825 13.4944 9.5228 -13.3170 -4.2680 10.1234 -10615.5914 -1731.8083 -827.6830 25.3126 -437.3746 28.1702 -11.3348 -49.7310 -37.0376 -2225.5977 -2137.2088 -419.4074 -41.1838 73.9401 13.0931 0 -1202.8203583 9.411E-9 8.236E-5 8.5854347,1.526004,-10.1114387,2.5320608,-1.991221,-6.2468786 C01 [X(C20H19N1O5)] 0.4263823 -0.869792 -0.7302223 @ 0.000033333 -0.000037712 0.000039412 0.000137495 0.000097467 -0.000467507 0.000411444 -0.000139147 -0.000365802 -0.000030206 0.000063894 -0.000064338 -0.000028717 0.000041136 -0.000076907 0.000005011 -0.000013143 -0.000014528 0.000044457 0.000077746 0.000042177 -0.000016366 -0.000016408 0.000001430 -0.000004263 -0.000033159 -0.000049627 0.000019396 -0.000032650 0.000009315 -0.000009441 0.000076317 0.000030368 -0.000014696 0.000048074 0.000016821 0.000013660 -0.000000497 0.000011135 -0.000071770 -0.000062965 -0.000020294 -0.000030705 -0.000037458 0.000012456 0.000042635 -0.000013800 -0.000001722 0.000023118 0.000030495 -0.000031071 0.000003875 -0.000023838 0.000001902 -0.000123515 -0.000027618 0.000163435 0.000043907 -0.000016507 -0.000016100 -0.000007608 -0.000088041 -0.000002280 -0.000141543 -0.000030637 0.000168606 0.000035948 0.000059513 0.000068153 -0.000071323 0.000001918 -0.000005044 -0.000097895 0.000097207 0.000335735 -0.000004816 0.000013280 0.000018587 -0.000017518 -0.000002021 -0.000015282 0.000012658 0.000004426 0.000005603 -0.000002196 0.000000265 -0.000028891 -0.000008252 -0.000002222 -0.000015190 -0.000000146 0.000014511 -0.000008282 0.000011530 -0.000007072 0.000006066 0.000016594 -0.000010088 0.000006816 -0.000003689 -0.000003325 0.000000902 -0.000019682 -0.000001098 -0.000000390 -0.000003449 0.000006524 0.000001997 0.000007130 0.000009766 -0.000000020 0.000008728 -0.000005033 0.000014244 -0.000010636 0.000015455 0.000006502 -0.000028119 0.000003761 -0.000006803 -0.000010367 -0.000009012 0.000008589 -0.000050977 -0.000039662 0.000049118 -0.000068809 -0.000007174 0.000120641 0.000005010 -0.000003366 0.000025617 0.000000774 0.000001898 0.000024450 334.21769999999975 AuxInfo=1/0/N:18,17,24,12,20,16,13,26,25,14,10,11,15,9,22,23,21,7,8,19,6,1,3,5,4,2/CRV:2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.3/rA:45OOOOONCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s7;s8;s9;s6;s11s12;s10s13;s11;s10;s6;s2s15;s14;s4s16;s3s19;s5s20s21;s17s22;s2s3;s4s5;s7;s8;s9;s12;s12;s13;s13;s16;s17;s18;s18;s18;s20;s1;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000197810 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:18,17,24,12,20,16,13,26,25,14,10,11,15,9,22,23,21,7,8,19,6,1,3,5,4,2/CRV:2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.3/rA:45OOOOONCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s7;s8;s9;s6;s11s12;s10s13;s11;s10;s6;s2s15;s14;s4s16;s3s19;s5s20s21;s17s22;s2s3;s4s5;s7;s8;s9;s12;s12;s13;s13;s16;s17;s18;s18;s18;s20;s1;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3293.inp" -scrdir="/scratch/" chk=000197810-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197810 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000464 0.000083 0.141713 0.025395 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.888894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2332.7116872151 298 700 298 93 93 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 45 45 45 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 0 334.21769999999975 AuxInfo=1/0/N:18,17,24,12,20,16,13,26,25,14,10,11,15,9,22,23,21,7,8,19,6,1,3,5,4,2/CRV:2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.3/rA:45OOOOONCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s7;s8;s9;s6;s11s12;s10s13;s11;s10;s6;s2s15;s14;s4s16;s3s19;s5s20s21;s17s22;s2s3;s4s5;s7;s8;s9;s12;s12;s13;s13;s16;s17;s18;s18;s18;s20;s1;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469426 0.000000 6.411474 2.401518 0.000000 7.022385 9.888188 11.354830 0.000000 6.832550 10.859843 12.107036 2.405952 0.000000 2.642814 4.483714 6.113348 5.748997 6.478672 0.000000 2.504966 5.055929 5.721661 6.256669 6.513653 2.468336 0.000000 2.973054 5.207012 6.418393 5.061504 5.726861 1.527664 1.553186 0.000000 1.459695 5.856709 6.470282 6.613903 6.352172 3.000487 1.568618 2.542822 0.000000 3.052932 3.763054 4.204086 7.538004 7.990095 2.878763 1.519037 2.539092 2.562981 0.000000 3.476503 6.703822 7.917233 3.781775 4.204043 2.549616 2.539691 1.525961 2.942398 3.888502 0.000000 2.479497 7.280209 7.969218 5.733543 5.052031 3.753539 2.548690 3.022957 1.545577 3.906326 2.579585 0.000000 3.406365 3.033404 4.846494 6.967106 7.892167 1.490201 2.980917 2.475457 3.794213 2.579172 3.840708 4.893249 0.000000 3.263181 7.547577 8.551356 4.214265 3.779285 3.448722 2.895309 2.570328 2.585352 4.389145 1.423697 1.525849 4.795072 0.000000 3.404804 2.520780 3.656111 7.815480 8.543519 2.501423 2.540255 2.845879 3.473947 1.426393 4.347826 4.831507 1.515481 5.098914 0.000000 4.803481 7.466086 8.857945 2.526651 3.639809 3.359581 3.814766 2.537364 4.371185 5.030946 1.429470 3.887286 4.559712 2.477208 5.302736 0.000000 3.990324 4.176054 3.761533 8.669100 8.986197 4.291287 2.548507 3.833397 3.320383 1.416675 5.054468 4.633817 3.872211 5.366014 2.467166 6.217564 0.000000 3.679324 5.350475 7.278738 5.189413 6.167970 1.481261 3.828145 2.550285 4.212314 4.342638 2.944011 4.610928 2.438390 3.926033 3.803089 3.198076 5.758557 0.000000 4.495036 1.423769 2.323002 9.148827 9.938328 3.799267 3.797693 4.227242 4.644381 2.400669 5.738720 6.091375 2.537565 6.472648 1.397899 6.650876 2.765561 4.967016 0.000000 4.478065 8.936814 9.977896 3.645720 2.524117 4.691571 4.301089 3.877779 3.889755 5.806735 2.470052 2.531144 6.104404 1.427732 6.510127 2.864681 6.734270 4.856318 7.890929 0.000000 5.650902 8.826918 10.197451 1.419333 2.323320 4.582550 4.916527 3.807433 5.198689 6.257517 2.419891 4.332455 5.879586 2.809026 6.625487 1.391227 7.382501 4.254942 7.993429 2.447208 0.000000 5.173514 2.325399 1.422125 10.097467 10.749772 4.955172 4.316534 5.111254 5.099708 2.797847 6.582701 6.577748 3.848514 7.167164 2.463022 7.586179 2.393499 6.240046 1.406248 8.591235 8.898054 0.000000 5.514371 9.473768 10.693534 2.326275 1.417217 5.123026 5.109499 4.326127 5.005019 6.579096 2.800327 3.804228 6.530237 2.421081 7.134026 2.442681 7.602295 4.963453 8.529115 1.392771 1.410329 9.336123 0.000000 5.001813 3.649653 2.532890 9.919620 10.356893 5.195977 3.869387 4.994540 4.590268 2.484677 6.334592 5.987904 4.412542 6.730947 2.897652 7.437956 1.419987 6.614455 2.447092 8.118821 8.666768 1.396842 8.962355 0.000000 6.503406 1.488775 1.485129 11.283785 12.189627 5.872641 6.095944 6.486697 6.830238 4.655428 7.999967 8.323919 4.463970 8.755323 3.675134 8.831026 4.640447 6.814949 2.308927 10.169775 10.192836 2.308018 10.787936 3.678190 0.000000 7.673757 11.113699 12.509982 1.488013 1.488674 6.816816 7.141392 6.114042 7.243004 8.534079 4.677149 6.112028 8.142499 4.681052 8.935350 3.680444 9.605860 6.290508 10.305435 3.682040 2.313846 11.204107 2.314671 10.924145 12.495374 0.000000 3.427247 5.820620 6.205142 6.193158 6.376089 3.428320 1.108278 2.167425 2.170507 2.151169 2.765278 2.688834 3.929018 2.989312 3.370929 3.913599 2.703394 4.677242 4.501771 4.249430 4.894853 4.794127 5.031421 4.095054 6.758942 7.018032 0.000000 4.017398 5.096517 6.308753 5.074210 6.122125 2.155800 2.193595 1.116246 3.514791 2.794845 2.154365 3.990927 2.611138 3.402966 2.952965 2.639521 3.984993 2.947458 4.197964 4.579263 4.001434 5.072323 4.785231 5.024231 6.370461 6.286840 2.488937 0.000000 2.065993 6.061933 6.276317 7.603089 7.194534 3.950041 2.191483 3.499063 1.107199 2.747566 3.972982 2.174940 4.489900 3.495016 3.834004 5.396987 3.018876 5.240681 4.774963 4.688799 6.186980 4.935246 5.894747 4.216001 6.827099 8.167664 2.528671 4.353160 0.000000 2.556424 7.846444 8.576282 6.200723 5.211521 4.304881 3.475832 3.883698 2.151890 4.699221 3.366337 1.105600 5.488210 2.172635 5.510752 4.583451 5.403104 5.006343 6.724569 2.763736 4.847368 7.228213 4.110021 6.684244 8.872010 6.399041 3.747897 4.926446 2.590926 0.000000 3.390101 7.880272 8.296359 6.103702 5.253928 4.652252 2.957959 3.681834 2.180150 4.266609 3.221160 1.110998 5.678844 2.151490 5.405268 4.424615 4.711078 5.585550 6.594918 2.846299 4.755519 6.888016 4.118928 6.094655 8.822888 6.377764 2.682970 4.485389 2.374089 1.778644 0.000000 3.632107 2.839556 4.909293 7.664665 8.541744 2.116019 3.864025 3.422315 4.375357 3.369901 4.655126 5.515975 1.106115 5.499882 2.156599 5.356262 4.553591 2.674850 2.757813 6.764299 6.608236 4.123257 7.212575 4.896442 4.259863 8.802655 4.888262 3.675457 5.013772 5.937930 6.388898 0.000000 4.448692 3.145487 5.079183 6.856122 8.099380 2.152668 3.621212 2.852756 4.680400 3.222196 4.158008 5.652326 1.118435 5.327593 2.158456 4.567163 4.433036 2.662085 2.910621 6.564475 5.926923 4.217939 6.785521 4.875684 4.598190 8.153886 4.391443 2.547093 5.407514 6.338293 6.380401 1.782101 0.000000 5.354052 7.141595 8.651958 2.835114 4.490565 3.407681 4.172674 2.742977 5.001602 5.146475 2.200657 4.774778 4.351555 3.471193 5.205089 1.093818 6.362001 3.092200 6.464273 3.958400 2.167857 7.467683 3.437422 7.461231 8.529761 4.221331 4.312550 2.443223 6.020310 5.522701 5.319025 5.162007 4.097570 0.000000 4.284455 5.271257 4.682717 8.700988 8.805887 4.908962 2.738381 4.188206 3.313986 2.169900 5.165314 4.401323 4.746495 5.258989 3.451642 6.361694 1.095965 6.370887 3.861431 6.531386 7.400050 3.389461 7.473074 2.171862 5.678396 9.521609 2.514063 4.392986 2.802956 5.189016 4.225934 5.485152 5.312339 6.631884 0.000000 3.713079 6.364555 8.190336 4.490694 5.245956 2.128696 4.087602 2.810963 4.200616 4.910882 2.614919 4.237554 3.398226 3.371630 4.621685 2.766675 6.304836 1.099771 5.872257 4.065980 3.547657 7.074739 4.112462 7.301223 7.807258 5.439193 4.841241 3.385408 5.283884 4.505865 5.238729 3.652004 3.702552 2.948010 6.772924 0.000000 4.660564 5.519004 7.514785 4.915398 6.307568 2.172197 4.321758 2.879672 4.997728 4.769206 3.259030 5.347694 2.765768 4.474013 4.158744 3.094512 6.164575 1.114593 5.243946 5.318662 4.196968 6.537491 5.175733 6.969195 7.004277 6.179580 5.029270 2.856558 6.024706 5.868262 6.228438 3.129845 2.513148 2.616668 6.798383 1.798038 0.000000 3.941878 5.183635 7.274275 6.118086 7.033390 2.110298 4.559371 3.479631 4.782625 4.842244 3.976477 5.322259 2.632494 4.812844 4.068435 4.274162 6.224931 1.104425 5.039104 5.723574 5.247380 6.375665 5.883121 6.922413 6.627240 7.163676 5.515433 3.898296 5.733222 5.565838 6.355189 2.388713 2.930200 4.148138 6.936192 1.788066 1.796395 0.000000 4.832686 9.673771 10.588369 4.495079 2.832436 5.525866 4.939461 4.764941 4.245538 6.430245 3.465128 2.731980 6.928519 2.197650 7.230212 3.958549 7.233472 5.754541 8.580547 1.093957 3.441198 9.191801 2.169728 8.625724 10.847235 4.221506 4.843937 5.539179 4.865953 2.633027 2.841759 7.533774 7.484458 5.052196 6.920211 4.933591 6.312293 6.538967 0.000000 1.031308 4.981623 6.262985 6.517633 6.649118 1.678773 2.424592 2.381575 1.994568 2.931851 3.044819 2.919050 2.563833 3.229457 2.944869 4.233618 4.132171 2.679203 4.139125 4.483464 5.206242 5.057224 5.304455 5.096983 6.176521 7.313927 3.468861 3.379493 2.838368 3.163350 3.909387 2.797843 3.568652 4.640374 4.601102 2.853532 3.663197 2.950458 5.038436 0.000000 5.873062 4.502905 2.850370 10.810424 11.163448 6.260601 4.751092 5.973042 5.373746 3.479564 7.247403 6.708231 5.504880 7.550064 3.990130 8.364639 2.203343 7.692066 3.443085 8.900623 9.554252 2.178354 9.789982 1.092501 4.226054 11.774820 4.816401 5.986358 4.832409 7.383620 6.675850 5.968172 5.943137 8.415109 2.527372 8.351192 8.044939 8.007455 9.337889 6.074915 0.000000 6.613149 2.122448 2.122028 11.872692 12.661501 6.272377 6.604672 7.038882 7.118182 5.204839 8.514314 8.638147 4.930684 9.168850 4.228164 9.413980 5.193394 7.171997 2.950527 10.574331 10.744704 2.950472 11.261331 4.236199 1.106301 13.034125 7.352883 7.066729 7.059394 9.064605 9.186911 4.516270 5.222462 9.180671 6.205564 8.128989 7.481714 6.846142 11.190705 6.356208 4.722289 0.000000 7.464214 2.119724 2.118026 11.768883 12.842961 6.562366 6.876971 7.146263 7.745255 5.452650 8.665837 9.204337 5.096939 9.528991 4.435989 9.375794 5.437467 7.396808 3.114129 10.931417 10.758217 3.113788 11.456712 4.439587 1.101329 13.045413 7.480686 6.883512 7.791239 9.806807 9.691671 4.921067 5.005986 8.962291 6.460658 8.437238 7.439749 7.210317 11.665420 7.060257 4.901624 1.841911 0.000000 8.499348 11.820775 13.115319 2.121767 2.121183 7.635735 7.741578 6.787340 7.928488 9.133794 5.376519 6.764096 8.910121 5.374695 9.615820 4.360246 10.121615 7.196913 10.969944 4.357130 3.053937 11.800795 3.053592 11.448645 13.173348 1.103404 7.477826 6.853976 8.796846 7.120289 6.876710 9.641850 8.864829 4.823136 9.962675 6.409179 7.012704 8.118680 4.816359 8.173205 12.249279 13.768314 13.691345 0.000000 8.136301 11.602616 13.137816 2.122221 2.122004 7.254115 7.861239 6.752262 7.878304 9.227750 5.344027 6.769438 8.595851 5.352512 9.516378 4.335171 10.370523 6.536735 10.882120 4.339085 3.032413 11.860681 3.033036 11.665982 13.021645 1.104031 7.853201 6.971916 8.840004 6.930822 7.144774 9.150077 8.607518 4.804100 10.349795 5.621830 6.432255 7.293800 4.807381 7.734720 12.557254 13.510434 13.569749 1.840055 0.000000 C20H19NO5 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 0 334.21769999999975 AuxInfo=1/0/N:18,17,24,12,20,16,13,26,25,14,10,11,15,9,22,23,21,7,8,19,6,1,3,5,4,2/CRV:2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.3/rA:45OOOOONCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s7;s8;s9;s6;s11s12;s10s13;s11;s10;s6;s2s15;s14;s4s16;s3s19;s5s20s21;s17s22;s2s3;s4s5;s7;s8;s9;s12;s12;s13;s13;s16;s17;s18;s18;s18;s20;s1;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5961469 0.0986262 0.0920137 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= 18915 NPrTT= 97623 LenC2= 15869 LenP2D= 50170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1202.50866857636 -1202.52544579005 -0.016777213685 -1202.75974784293 -0.234302052882 -1202.80175677470 -0.042008931765 -1202.81630904339 -0.014552268699 -1202.81990435081 -0.003595307419 -1202.82010207785 -0.000197727036 -1202.82011994852 -0.000017870675 -1202.82012382047 -0.000003871940 -1202.82033927142 -0.000215450959 -1202.82035051099 -0.000011239567 -1202.82034899203 0.000001518964 -1202.82035078954 -0.000001797512 -1202.82035080786 -0.000000018317 -1202.82035080836 -0.000000000504 -1202.82035080850 -0.000000000140 -1202.82035080836 0.000000000143 -1202.82035081 17 1.197203440628e+03 -7.473271796924e+03 2.740536318272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 5.85D+02 1.14D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.00D+02 2.22D+00. 135 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.19D+00 8.28D-02. 135 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.14D-03 2.46D-03. 105 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.71D-07 4.26D-05. 12 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.34D-11 1.75D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.48D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 660 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.555 1.651 218.137 -1.752 -3.834 146.897 557.324 11.520 452.923 -0.650 -2.712 272.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8329.200S Mon Nov 6 06:45:08 2017 -18.81534 -18.81465 -18.81158 -18.80905 -18.70577 -14.02018 -10.02203 -10.01783 -9.97403 -9.97249 -9.96684 -9.96614 -9.94728 -9.93939 -9.93665 -9.92390 -9.92157 -9.92138 -9.92021 -9.91789 -9.91534 -9.91420 -9.91311 -9.91273 -9.90616 -9.89339 -1.03191 -1.02675 -0.94900 -0.94340 -0.89073 -0.85643 -0.79670 -0.79074 -0.74211 -0.71459 -0.70917 -0.69840 -0.67639 -0.65948 -0.64274 -0.63108 -0.61109 -0.58799 -0.57719 -0.56730 -0.55803 -0.54821 -0.52879 -0.50756 -0.47976 -0.47417 -0.46573 -0.46495 -0.46071 -0.45483 -0.44589 -0.44279 -0.43397 -0.42317 -0.41258 -0.41066 -0.40263 -0.39520 -0.38914 -0.38505 -0.37034 -0.36997 -0.36690 -0.36038 -0.35441 -0.35038 -0.34718 -0.34391 -0.33949 -0.32584 -0.32203 -0.32161 -0.31978 -0.31873 -0.30785 -0.30679 -0.29031 -0.28894 -0.27436 -0.26932 -0.25337 -0.22278 -0.21397 -0.19078 -0.18433 -0.18252 -0.17766 -0.04659 -0.03603 -0.03452 -0.02655 0.02162 0.02587 0.04580 0.04905 0.05922 0.06834 0.07115 0.08364 0.08638 0.09583 0.09836 0.09885 0.10343 0.10721 0.11413 0.11715 0.11887 0.12346 0.13662 0.14150 0.14165 0.14699 0.15050 0.15452 0.16576 0.16672 0.17411 0.17786 0.17877 0.18426 0.18728 0.18922 0.19904 0.20011 0.20391 0.21775 0.21983 0.22670 0.23192 0.23424 0.23737 0.23993 0.24272 0.24850 0.24938 0.25460 0.26408 0.27428 0.27869 0.28438 0.28660 0.29305 0.29559 0.30259 0.30447 0.30751 0.31119 0.31997 0.32852 0.33215 0.33897 0.34704 0.35222 0.35654 0.36471 0.36763 0.37045 0.37299 0.37749 0.38476 0.38567 0.39501 0.39744 0.40289 0.41135 0.41257 0.41473 0.42293 0.42721 0.43242 0.43689 0.44843 0.45228 0.45462 0.46400 0.47343 0.48809 0.50303 0.50759 0.51119 0.51467 0.53732 0.54433 0.55280 0.56404 0.57190 0.58392 0.59302 0.60001 0.61424 0.61678 0.62417 0.62737 0.64594 0.65537 0.67603 0.68898 0.71170 0.72526 0.73655 0.74441 0.75893 0.76807 0.77270 0.78289 0.79714 0.81089 0.81253 0.81359 0.83013 0.83539 0.83807 0.84688 0.85223 0.86794 0.88253 0.89566 0.91319 0.92929 0.93518 0.93822 0.95140 0.96808 0.97930 0.98406 1.00332 1.01059 1.01772 1.02219 1.02652 1.03867 1.04934 1.06850 1.07480 1.08060 1.10104 1.11828 1.12016 1.13519 1.14614 1.15009 1.16359 1.17150 1.18420 1.18997 1.20261 1.20795 1.23255 1.25064 1.26424 1.27673 1.30142 1.33860 1.39674 1.41431 1.42855 1.43244 1.51334 1.54202 1.64794 1.74596 1.75673 1.76449 1.76551 1.83090 22.28977 22.38027 22.45290 22.45814 22.51996 22.56465 22.56512 22.57191 22.58688 22.59373 22.63725 22.64781 22.68673 22.70257 22.71164 22.72417 22.73836 22.75190 22.79647 22.81378 31.54667 41.52651 41.53514 41.54489 41.54549 41.60672 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 O O O O O N 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 -0.448490 -0.274939 -0.265187 -0.268544 -0.264535 -0.214031 -0.381334 -0.282380 -0.135758 0.487544 0.338845 -0.580279 -0.509150 0.314053 0.172264 -0.537974 -0.454426 -0.630127 0.003727 -0.503203 0.159625 0.156364 0.167742 -0.356541 -0.201650 -0.202631 0.238643 0.247748 0.219831 0.256302 0.213762 0.259603 0.223792 0.266480 0.242606 0.264432 0.201247 0.230149 0.260345 0.390593 0.249608 0.232949 0.238152 0.237911 0.236864 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 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.057897 -0.274939 -0.265187 -0.268544 -0.264535 -0.214031 -0.142691 -0.034633 0.084073 0.487544 0.338845 -0.110215 -0.025755 0.314053 0.172264 -0.271494 -0.211820 0.065702 0.003727 -0.242858 0.159625 0.156364 0.167742 -0.106933 0.269451 0.272143 0.00000 4.22388914e-01 -8.64022716e-01 -7.39295062e-01 3.49554606e+02 1.65113083e+00 2.18136878e+02 -1.75164185e+00 -3.83378922e+00 1.46897146e+02 -65.0348 -10.6413 -2.8724 0.0003 0.0006 0.0007 5.5057 32.6458 44.1098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.0229 32.6254 44.1057 59.4178 70.6814 81.7933 121.0431 142.7975 152.8239 170.7160 186.0179 198.9104 210.1705 240.0349 251.1699 257.9225 284.4919 312.6018 339.0200 353.8609 365.5016 372.4349 398.9027 406.9519 435.5860 452.7694 459.7544 490.6200 508.7649 528.5106 591.7257 606.3245 612.2077 640.3873 659.0456 679.7207 684.1816 703.1502 712.9140 720.0065 728.6547 760.1619 768.8605 787.7935 806.2590 825.8265 837.6598 844.9211 849.3370 854.5854 874.3544 878.2050 898.7754 911.2348 921.1958 926.5245 969.1163 976.3379 980.3050 982.5231 1004.3691 1017.1484 1033.8369 1053.0644 1063.6755 1070.5046 1077.8200 1117.8131 1118.8306 1123.1400 1128.2096 1134.3867 1155.9840 1168.2936 1191.5674 1198.0816 1202.9846 1216.9524 1225.7798 1227.3651 1232.9502 1253.2896 1256.6700 1275.3286 1299.0504 1311.3772 1321.4110 1336.1872 1348.3303 1360.4387 1363.5053 1367.6410 1408.2450 1414.9118 1424.0258 1430.0775 1442.2807 1446.9461 1455.4647 1472.2760 1473.5834 1479.9246 1482.8954 1484.6597 1487.2201 1522.7251 1605.5963 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