Gaussian 09 GINC-KIMIK2031 CBGUSER 000194469 EM64L-G09RevD.01 21-Oct-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 304.21489999999983 0 1 AuxInfo=1/0/N:24,9,10,11,19,18,16,15,17,20,22,7,12,23,14,8,21,13,6,4,5,1,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,21.2/rA:50OOONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s14;s14;s15;s16s18;s17;s3s20;s21;s5s22;s23;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12831.inp" -scrdir="/scratch/" chk=000194469.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194469 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 8 40 12 13 5 21 6 7 25 23 9 10 11 8 26 27 12 28 29 30 31 32 33 34 35 36 37 38 39 14 15 16 17 18 41 19 42 20 43 19 44 45 21 46 22 23 47 24 48 49 50 1.4316 0.9803 1.4618 1.3728 1.3887 1.4132 1.5063 1.4883 1.0277 1.3429 1.5397 1.5394 1.5433 1.543 1.1117 1.1139 1.5396 1.1182 1.0974 1.095 1.094 1.0952 1.0967 1.0936 1.0941 1.0965 1.0944 1.1038 1.1037 1.4236 1.4003 1.4027 1.4599 1.3968 1.0859 1.3975 1.0916 1.3462 1.1026 1.3981 1.0909 1.0878 1.4428 1.0935 1.3739 1.452 1.0697 1.4775 1.1025 1.1012 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 6 6 7 3 4 4 4 9 9 10 4 4 4 8 8 26 1 1 1 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 2 2 2 8 8 38 2 2 14 13 13 16 13 13 18 14 14 19 14 14 20 15 15 19 16 16 18 17 17 21 3 3 20 21 21 23 5 5 22 23 23 23 48 48 49 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 40 13 21 7 25 25 23 9 10 11 10 11 11 8 26 27 26 27 27 7 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 8 38 39 38 39 39 14 15 15 16 17 17 18 41 41 19 42 42 20 43 43 19 44 44 18 45 45 21 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 111.0236 118.6082 107.9958 115.0948 110.113 108.6981 108.325 112.4565 108.567 106.2162 110.1478 109.5494 109.8129 107.6987 113.3363 110.7313 110.2159 108.2327 106.5352 109.4897 109.3509 102.4639 114.2172 111.1275 109.5353 112.6944 111.5206 112.5604 106.362 106.6766 106.5934 111.8818 110.8014 111.1991 107.1324 107.6109 108.0222 112.0948 111.1228 110.9011 107.7425 107.239 107.5279 105.2005 109.6526 107.6067 111.0004 111.9844 111.1504 113.2149 124.8496 121.924 117.4396 119.3501 123.1966 118.7368 121.2088 120.0529 121.1433 119.3544 119.4996 125.2683 114.6673 120.0644 120.6232 119.477 119.8998 120.1277 119.8557 120.0164 122.8219 122.5215 114.6558 116.6856 108.7444 134.5699 105.4042 129.0393 125.5563 109.5305 124.1714 126.298 112.1819 111.1233 111.1363 107.3038 107.3156 107.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 13 13 13 12 12 21 5 5 7 7 7 25 25 25 6 6 6 25 25 25 3 3 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 4 4 4 26 26 26 27 27 27 1 1 1 7 7 7 28 28 28 2 2 15 15 2 2 14 14 13 13 17 17 13 13 16 16 13 13 41 41 14 14 42 42 14 14 43 43 15 15 44 44 17 17 46 46 3 3 20 20 21 21 47 47 5 5 5 22 22 22 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 8 8 8 12 12 12 13 13 5 21 21 6 6 6 6 6 6 7 7 7 7 7 7 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 7 12 28 8 38 39 14 15 23 20 22 9 10 11 9 10 11 8 26 27 8 26 27 22 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 28 1 12 28 1 12 28 2 38 39 2 38 39 2 38 39 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 19 44 19 44 18 45 18 45 21 46 21 46 16 45 16 45 3 22 3 22 23 47 23 47 5 24 5 24 48 49 50 48 49 50 -60.0945 65.7421 -178.1164 171.2534 51.8228 -69.1944 169.7726 -11.4424 0.0538 -179.9555 -0.0889 53.9798 -68.1611 173.8004 -69.2835 168.5756 50.5371 153.241 -84.5699 35.0806 -82.7466 39.4426 159.0931 -0.0006 -179.9851 52.9523 172.4991 -67.7494 174.1936 -66.2595 53.492 -64.9152 54.6316 174.3831 65.2477 -54.2352 -174.3891 -58.2881 -177.771 62.0751 -179.0212 61.4959 -58.658 -67.5119 53.1128 172.6597 54.1843 174.809 -65.6441 175.2781 -64.0971 55.4498 -172.6426 64.3605 -60.1725 63.259 -59.7379 175.7291 -52.8847 -175.8817 59.5854 -88.1658 30.3632 155.2369 34.9064 153.4354 -81.6909 160.2833 -81.1876 43.686 177.9438 -3.3542 -0.8815 177.8206 -177.9562 1.6023 0.7282 -179.7133 0.4739 179.8746 -178.1741 1.2266 166.4361 -13.5021 -14.9405 165.1213 -0.1546 179.824 -179.7183 0.2603 0.0672 179.8785 -179.3326 0.4786 179.0098 -1.3417 -1.0552 178.5933 -0.2374 179.9517 179.7841 -0.0268 -6.0887 174.0886 174.2375 -5.5853 0.0854 179.9185 179.9182 -0.2487 -0.0536 179.9305 -179.8943 0.0898 -0.131 119.9927 -120.2788 179.8871 -59.9893 59.7393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16492 LenP2D= 50155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00238 0.00251 0.00305 0.00338 0.00493 0.00556 0.00746 0.00823 0.00987 0.01064 0.01377 0.01402 0.01734 0.01746 0.01833 0.01901 0.01981 0.02026 0.02059 0.02074 0.02086 0.02096 0.02116 0.02119 0.02120 0.02124 0.02142 0.02202 0.02516 0.02764 0.03957 0.04226 0.04773 0.04874 0.05260 0.05385 0.05424 0.05458 0.05469 0.05496 0.05513 0.05602 0.05645 0.05876 0.05956 0.07449 0.07486 0.07723 0.09224 0.11217 0.12054 0.12649 0.13582 0.14766 0.15035 0.15630 0.15783 0.15908 0.15979 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16017 0.16028 0.16039 0.16076 0.16144 0.16212 0.16488 0.17280 0.19498 0.20553 0.21948 0.21994 0.22018 0.22436 0.23104 0.23555 0.24223 0.24395 0.24603 0.24885 0.25159 0.26716 0.27317 0.28238 0.28383 0.28640 0.29075 0.29667 0.31777 0.32283 0.32310 0.32610 0.33231 0.33304 0.33348 0.33406 0.33555 0.33568 0.33906 0.34048 0.34073 0.34152 0.34182 0.34266 0.34321 0.34351 0.34413 0.34425 0.34552 0.34671 0.34758 0.34890 0.35042 0.35257 0.35500 0.36043 0.36872 0.37065 0.37576 0.38638 0.39405 0.40892 0.41772 0.42226 0.43196 0.43524 0.45644 0.46009 0.47418 0.48710 0.50676 0.51586 0.52646 0.56067 0.60868 RFO step: Lambda=-4.01631437D-08. 1 2 0.00122865 0.00000062 0.00000037 0.00000002 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 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 2.78420 1.87515 2.79608 2.64606 2.78601 2.66414 2.84158 2.79306 1.94930 2.56628 2.94351 2.92727 2.92576 2.92786 2.10873 2.08384 2.89906 2.08560 2.09114 2.09022 2.08891 2.08901 2.08656 2.08877 2.09340 2.08744 2.08720 2.09098 2.09153 2.71501 2.67263 2.68926 2.76646 2.66783 2.06599 2.66053 2.07011 2.59662 2.07016 2.67418 2.07005 2.06871 2.73350 2.07172 2.63431 2.71733 2.05505 2.84182 2.08247 2.08783 2.08781 1.88222 2.08565 1.89392 2.05720 1.90904 1.91236 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0.00003 -0.00002 0.00001 -0.00011 -0.00025 0.00002 -0.00012 -0.00110 -0.00098 -0.00123 -0.00111 -0.00004 0.00000 -0.00007 -0.00002 0.00006 -0.00002 0.00020 0.00012 -0.00008 -0.00016 -0.00020 -0.00028 0.00002 0.00010 -0.00003 0.00005 -0.00033 -0.00021 -0.00026 -0.00014 0.00027 0.00009 0.00016 -0.00002 -0.00022 -0.00015 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00007 -0.00009 -0.00005 2.78431 1.87515 2.79604 2.64607 2.78585 2.66426 2.84162 2.79294 1.94931 2.56634 2.94349 2.92727 2.92578 2.92784 2.10882 2.08386 2.89906 2.08560 2.09113 2.09023 2.08891 2.08903 2.08656 2.08877 2.09340 2.08744 2.08721 2.09096 2.09156 2.71495 2.67266 2.68929 2.76645 2.66782 2.06600 2.66052 2.07010 2.59665 2.07016 2.67421 2.07005 2.06871 2.73345 2.07172 2.63434 2.71727 2.05507 2.84184 2.08247 2.08783 2.08782 1.88221 2.08569 1.89385 2.05719 1.90901 1.91237 1.82621 1.96294 1.90718 1.85098 1.92212 1.91330 1.90548 1.94420 1.97778 1.91322 1.88871 1.87059 1.86465 1.92243 1.93604 1.82083 1.98871 1.91547 1.87207 1.93981 1.93473 1.94473 1.88601 1.87793 1.87797 1.95342 1.92132 1.92433 1.88968 1.87376 1.89984 1.93731 1.92511 1.93157 1.89031 1.88025 1.89794 1.86413 1.92292 1.90780 1.90223 1.93842 1.92740 2.01535 2.15384 2.11399 2.05022 2.07359 2.15910 2.08876 2.10660 2.08782 2.12454 2.07822 2.08037 2.21715 2.01611 2.04988 2.10069 2.08469 2.09780 2.08793 2.09770 2.09752 2.15221 2.12418 2.00678 2.07223 1.89316 2.31777 1.85376 2.21646 2.21296 1.95779 2.08045 2.24494 1.92440 1.93574 1.93556 1.89322 1.89345 1.88004 -1.02572 1.19251 -3.08032 3.06426 1.00063 -1.12033 3.02072 -0.12399 0.00105 -3.13655 -0.00199 0.91997 -1.22022 3.01111 -1.27897 2.86402 0.81217 2.74540 -1.40311 0.67806 -1.34048 0.79419 2.87536 0.00026 -3.14150 1.00996 3.10782 -1.08439 -3.14147 -1.04360 1.04737 -1.04464 1.05322 -3.13899 1.14225 -0.96020 -3.05652 -1.02215 -3.12461 1.06226 -3.12369 1.05704 -1.03928 -1.08801 1.00724 3.10829 1.03526 3.13050 -1.05162 -3.14099 -1.04575 1.05531 3.01282 0.82427 -1.27520 0.82759 -1.36096 2.82275 -1.17762 2.91701 0.81754 -1.34111 0.73600 2.86323 0.84021 2.91733 -1.23863 2.96387 -1.24220 0.88503 3.11604 -0.04952 -0.02251 3.09512 -3.11805 0.02157 0.02025 -3.12331 0.00863 3.13894 -3.10772 0.02258 3.12334 -0.02871 -0.04381 3.08733 -0.00356 3.13814 3.13998 -0.00151 0.00741 3.14030 -3.12288 0.01001 3.10696 -0.03112 -0.02400 3.12110 -0.01013 3.14016 3.13136 -0.00153 -0.04134 3.10934 3.09695 -0.03555 0.00208 3.14021 3.13527 -0.00979 -0.00147 3.14030 -3.13961 0.00217 -0.00078 2.09663 -2.09835 3.14062 -1.04516 1.04305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.004656 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.449293e-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 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 8 40 12 13 5 21 6 7 25 23 9 10 11 8 26 27 12 28 29 30 31 32 33 34 35 36 37 38 39 14 15 16 17 18 41 19 42 20 43 19 44 45 21 46 22 23 47 24 48 49 50 1.4733 0.9923 1.4796 1.4002 1.4743 1.4098 1.5037 1.478 1.0315 1.358 1.5576 1.549 1.5482 1.5494 1.1159 1.1027 1.5341 1.1036 1.1066 1.1061 1.1054 1.1055 1.1042 1.1053 1.1078 1.1046 1.1045 1.1065 1.1068 1.4367 1.4143 1.4231 1.4639 1.4118 1.0933 1.4079 1.0955 1.3741 1.0955 1.4151 1.0954 1.0947 1.4465 1.0963 1.394 1.4379 1.0875 1.5038 1.102 1.1048 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 5 6 6 7 3 4 4 4 9 9 10 4 4 4 8 8 26 1 1 1 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 2 2 2 8 8 38 2 2 14 13 13 16 13 13 18 14 14 19 14 14 20 15 15 19 16 16 18 17 17 21 3 3 20 21 21 23 5 5 22 23 23 23 48 48 49 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 40 13 21 7 25 25 23 9 10 11 10 11 11 8 26 27 26 27 27 7 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 8 38 39 38 39 39 14 15 15 16 17 17 18 41 41 19 42 42 20 43 43 19 44 44 18 45 45 21 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 107.8434 119.4989 108.5138 117.8687 109.3801 109.5699 104.6267 112.4658 109.2733 106.0563 110.1287 109.6248 109.1747 111.3914 113.3168 109.62 108.2223 107.1752 106.8361 110.1486 110.93 104.3294 113.9405 109.7461 107.2605 111.1406 110.8575 111.4224 108.0602 107.5956 107.6007 111.9238 110.0823 110.2541 108.2719 107.3598 108.852 111.0005 110.3 110.6713 108.3055 107.7306 108.7448 106.8024 110.1717 109.3108 108.9969 111.061 110.4329 115.474 123.403 121.1228 117.4691 118.8105 123.7052 119.6764 120.6991 119.6244 121.7272 119.0728 119.197 127.035 115.5115 117.451 120.3612 119.4444 120.1944 119.6299 120.1901 120.1782 123.312 121.709 114.9787 118.7365 108.4702 132.7918 106.2109 126.9978 126.791 112.1783 119.2062 128.6155 110.2653 110.9074 110.8973 108.473 108.4861 107.7192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 13 13 13 12 12 21 5 5 7 7 7 25 25 25 6 6 6 25 25 25 3 3 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 4 4 4 26 26 26 27 27 27 1 1 1 7 7 7 28 28 28 2 2 15 15 2 2 14 14 13 13 17 17 13 13 16 16 13 13 41 41 14 14 42 42 14 14 43 43 15 15 44 44 17 17 46 46 3 3 20 20 21 21 47 47 5 5 5 22 22 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 8 8 8 12 12 12 13 13 5 21 21 6 6 6 6 6 6 7 7 7 7 7 7 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 7 12 28 8 38 39 14 15 23 20 22 9 10 11 9 10 11 8 26 27 8 26 27 22 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 12 28 1 12 28 1 12 28 2 38 39 2 38 39 2 38 39 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 19 44 19 44 18 45 18 45 21 46 21 46 16 45 16 45 3 22 3 22 23 47 23 47 5 24 5 24 48 49 50 48 49 -58.8548 68.2378 -176.5751 175.5776 57.3364 -64.1854 173.0776 -7.1003 0.0549 -179.7029 -0.1008 52.7179 -69.9043 172.5333 -73.2736 164.1043 46.5419 157.2531 -80.4338 38.807 -76.8481 45.4651 164.7059 0.0104 -179.9954 57.8774 178.0778 -62.1145 -179.9835 -59.783 60.0247 -59.8458 60.3546 -179.8377 65.4323 -55.0314 -175.1388 -58.5762 -179.0399 60.8527 -178.9853 60.551 -59.5564 -62.3301 57.7167 178.0996 59.3241 179.3709 -60.2462 -179.9583 -59.9114 60.4715 172.6356 47.2389 -73.0461 47.4305 -77.9662 161.7488 -67.4617 167.1416 46.8566 -76.8239 42.1832 164.0686 48.1576 167.1647 -70.9499 169.8284 -71.1646 50.7208 178.5313 -2.8346 -1.2952 177.3389 -178.6511 1.2341 1.1613 -178.9535 0.5009 179.8621 -178.0604 1.3007 179.017 -1.5888 -2.4398 176.9544 -0.2016 179.8017 179.9119 -0.0848 0.4212 179.9273 -178.9392 0.5669 178.0203 -1.7742 -1.3636 178.8419 -0.5813 179.9125 179.4154 -0.0908 -2.35 178.1644 177.4571 -2.0285 0.104 179.9155 179.6285 -0.56 -0.0719 179.9345 -179.8839 0.1225 -0.0449 120.1286 -120.2282 179.9483 -59.8782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:24,9,10,11,19,18,16,15,17,20,22,7,12,23,14,8,21,13,6,4,5,1,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,21.2/rA:50OOONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s14;s14;s15;s16s18;s17;s3s20;s21;s5s22;s23;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072362 0.000000 6.252676 4.652192 0.000000 3.707247 3.153808 4.567890 0.000000 7.230541 5.962260 1.388667 5.450975 0.000000 4.879977 4.512172 4.491096 1.506293 5.028681 0.000000 2.429901 2.691928 4.498062 1.488322 5.405867 2.526981 0.000000 1.431628 2.384849 5.717794 2.447909 6.761203 3.787222 1.542999 0.000000 5.358994 4.820564 3.310640 2.532070 3.598472 1.539693 3.002478 4.510938 0.000000 5.019649 5.512208 5.724318 2.472927 6.085338 1.539407 3.063910 4.129825 2.524526 0.000000 6.116470 5.246323 5.111795 2.439087 5.623406 1.543317 3.818554 4.853675 2.518481 2.522330 0.000000 2.424987 1.461834 5.830423 3.026563 7.061470 4.526271 2.588452 1.539587 5.230408 5.218911 5.261517 0.000000 4.248252 1.372829 5.069120 4.324790 6.449080 5.626678 4.043336 3.682975 5.850113 6.756318 6.140546 2.437918 0.000000 5.234186 2.334980 4.267437 4.859300 5.640873 5.916931 4.654697 4.700316 5.811062 7.209546 6.360392 3.688000 1.423624 0.000000 4.836325 2.458117 6.451590 5.314646 7.835802 6.707899 5.077795 4.359598 7.111722 7.752090 7.112785 2.886234 1.400267 2.468949 0.000000 6.480905 3.619259 5.211597 6.189248 6.523179 7.221218 6.049826 6.003045 7.087889 8.558418 7.521559 4.846412 2.415519 1.402711 2.811095 0.000000 5.262997 2.681365 2.813030 4.398320 4.182188 5.167755 4.199236 4.711493 4.743682 6.506839 5.702678 4.122068 2.489033 1.459873 3.787664 2.518174 0.000000 6.169351 3.699426 7.080558 6.543696 8.459981 7.867535 6.373207 5.743755 8.166516 9.008319 8.152787 4.279306 2.406776 2.824729 1.396809 2.422635 4.283510 0.000000 6.881262 4.150379 6.556760 6.919541 7.890153 8.094557 6.785736 6.442136 8.160346 9.368294 8.337640 5.087546 2.782335 2.438910 2.428038 1.397508 3.794490 1.398113 0.000000 6.365264 4.000294 2.431055 5.427264 3.607228 5.940055 5.230692 5.916674 5.207143 7.295350 6.434403 5.444139 3.743424 2.492554 4.949378 3.020558 1.346158 5.205068 4.413420 0.000000 6.832129 4.874283 1.413181 5.565904 2.266728 5.724174 5.404271 6.395969 4.671486 7.017142 6.259294 6.234205 4.927873 3.822069 6.227937 4.456433 2.449333 6.603339 5.850696 1.442783 0.000000 8.020658 6.226527 2.265537 6.774526 2.283802 6.747068 6.600823 7.666894 5.517070 7.970486 7.250848 7.582747 6.252622 5.081933 7.520115 5.529070 3.778760 7.793816 6.918345 2.598383 1.373940 0.000000 8.206190 6.771490 2.214623 6.674959 1.342940 6.343250 6.563056 7.827714 4.936584 7.425925 6.871872 7.997918 7.053075 6.043079 8.398963 6.694483 4.622161 8.843568 8.091136 3.684923 2.248560 1.452050 0.000000 9.484816 8.224233 3.641997 7.942675 2.493086 7.439310 7.837275 9.159683 5.954660 8.394023 7.929904 9.422072 8.526156 7.500321 9.869376 8.089182 6.091071 10.286770 9.485570 5.096404 3.684051 2.613734 1.477512 0.000000 4.121422 2.686963 4.177839 1.027694 5.213408 2.095163 2.062023 2.824331 2.824244 3.367979 2.560604 2.872585 3.646485 4.065959 4.668564 5.335858 3.666927 5.797644 6.081532 4.733130 5.017266 6.283764 6.346427 7.685728 0.000000 2.725049 2.380247 3.621448 2.182195 4.603220 3.038363 1.111747 2.191435 2.983715 3.821842 4.299249 2.851391 3.624012 3.973001 4.831621 5.370982 3.334397 6.021100 6.247810 4.265979 4.422686 5.610443 5.664848 6.975432 2.356734 0.000000 2.613503 3.735885 4.929341 2.151621 5.607704 2.641583 1.113868 2.167263 3.011845 2.642864 4.118427 3.524159 5.095771 5.666828 6.115402 7.067669 5.092444 7.423326 7.836029 5.993285 5.965703 7.039785 6.810763 7.960605 2.969977 1.783692 0.000000 1.997767 3.342917 6.622014 2.716636 7.600287 3.932437 2.207984 1.118250 4.940055 3.954813 4.883879 2.184537 4.561768 5.665458 5.050523 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8.274909 7.121847 9.739001 8.408353 7.296361 6.492998 9.067194 9.505754 8.304113 4.972507 3.433540 3.951374 2.171043 3.434838 5.413778 1.095421 2.182142 6.365990 7.769799 8.950692 10.031716 11.501937 6.352279 7.310176 8.340732 6.977479 8.518075 10.036258 9.369273 9.829363 9.283012 10.430760 7.688014 8.045647 9.336199 4.654214 4.857842 6.869881 2.490667 4.335169 5.939142 0.000000 8.063396 5.320017 7.479899 7.866685 8.840811 8.957954 8.062604 7.631090 9.240961 10.298003 8.789128 6.235481 3.921969 3.460884 3.444124 2.175005 4.717781 2.181384 1.094713 5.162571 6.598940 7.527069 8.804030 10.172775 6.933651 7.762141 9.158404 8.373254 8.443516 10.136068 9.575691 10.646719 10.314582 11.115451 7.938797 8.802507 9.715453 6.186273 6.265557 7.634247 4.342080 2.492807 5.615089 2.516344 0.000000 7.233557 4.847552 3.415278 6.619607 4.492019 7.229554 6.613935 6.989298 6.702028 8.706348 7.390776 6.319988 4.253947 2.842030 5.272420 2.843626 2.161829 5.249547 4.209308 1.096307 2.152579 2.856834 4.187680 5.507575 5.772241 5.793665 7.535738 8.038581 5.679615 7.433785 6.867066 8.894420 9.221426 9.307893 6.491495 7.986653 8.070155 6.814693 6.681822 6.444599 6.305290 2.185844 3.107473 6.274649 4.676482 0.000000 8.866069 7.056344 3.330259 8.076917 3.361543 8.253998 8.000279 8.756269 7.226160 9.644070 8.510914 8.486974 6.837962 5.535148 8.017636 5.725534 4.386199 8.119268 7.084434 3.037261 2.224968 1.087487 2.263487 3.043000 7.412958 7.019192 8.674648 9.820379 6.203917 7.656489 7.272082 9.741698 10.408418 10.007790 7.684507 9.363762 8.900198 9.112222 8.906480 7.998163 8.991641 4.994297 4.844355 9.154358 7.471179 2.882264 0.000000 9.413580 8.669565 3.981044 8.464096 2.552673 8.094965 8.231962 9.414581 6.610642 9.062796 8.677217 9.796029 9.084350 8.174090 10.470881 8.910015 6.722706 11.021353 10.314584 5.829347 4.384377 3.521183 2.150321 1.101994 8.238147 7.269244 8.418129 10.338361 5.980272 6.612166 6.355681 8.932694 10.083870 9.109578 8.239818 9.738709 8.713293 10.593204 10.261738 8.648291 11.216688 8.491718 6.480557 12.114455 10.951540 6.333539 4.073947 0.000000 9.849694 8.881688 4.297941 9.278606 3.202478 9.149162 8.973267 9.962898 7.772004 10.253585 9.696247 10.152077 9.077100 7.995398 10.407605 8.513225 6.619835 10.776634 9.911398 5.513666 4.181048 2.996419 2.160547 1.104832 8.912256 7.927853 9.308854 10.973490 7.001811 7.948079 7.527885 10.129476 11.211539 10.432775 9.122550 10.703869 9.870605 10.833680 10.690981 8.981048 11.253664 7.939255 6.625538 11.853687 10.424425 5.762751 3.146515 1.790700 0.000000 10.198754 8.929679 4.298132 8.944028 3.202935 8.613294 8.920014 10.054115 7.228527 9.768532 8.918989 10.182757 9.090072 7.993263 10.402860 8.480974 6.629013 10.747828 9.869741 5.511614 4.181282 2.995595 2.160414 1.104823 8.531021 7.975414 9.284693 11.020056 6.405264 7.237229 7.214341 9.815333 10.727469 9.818518 8.292773 9.955558 8.955233 10.985098 10.549276 9.410146 11.255832 7.890526 6.651442 11.817100 10.365585 5.747256 3.146203 1.790839 1.784461 0.000000 0.2044579 0.1643648 0.1077272 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16298 LenP2D= 49262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.69D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 50 MxSgA2= 50. 1 Closed 1 0 1 -1072.84146823297 -1072.77199147887 0.069476754104 -1073.12096598240 -0.348974503535 -1071.29126128241 1.829704699996 -1073.20989886067 -1.918637578266 -1073.27569106330 -0.065792202630 -1073.30078206348 -0.025091000172 -1073.30299785736 -0.002215793882 -1073.30326235525 -0.000264497896 -1073.30330430311 -0.000041947851 -1073.30338040316 -0.000076100056 -1073.30337963401 0.000000769152 -1073.30338098296 -0.000001348953 -1073.30338105691 -0.000000073944 -1073.30338110878 -0.000000051878 -1073.30338111136 -0.000000002580 -1073.30338111157 -0.000000000211 -1073.30338111152 0.000000000055 -1073.30338111 18 1.068981410990e+03 -6.643671980827e+03 2.430489151663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.56505247e-01 1.59972187e+00 4.55739946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 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 -0.005780182 -0.000562889 -0.031364886 -0.000470676 -0.007973593 -0.005897145 -0.017432498 0.018713698 -0.000617142 0.006550371 -0.005306791 -0.007311194 0.030143115 -0.042911632 0.000353364 -0.003843273 0.002877435 0.004626763 -0.007793053 -0.006035198 0.006663342 -0.007875102 -0.006892254 0.003537301 0.004419625 0.001633239 0.002013534 -0.004251217 -0.000108971 0.001068978 -0.002325616 -0.003508732 -0.001558032 0.001892079 -0.009085514 0.007023512 0.008247938 0.003146405 0.003232997 0.002691134 -0.001286054 0.000383499 -0.003995128 -0.004516248 -0.001692602 0.005877668 0.007239069 0.002360267 -0.025932401 -0.010346098 -0.002507142 -0.010419108 0.006946411 0.000355314 0.003392236 0.010345952 0.003167651 0.025633193 0.005793445 0.002850927 -0.017583235 0.009093283 0.000474562 0.008510428 -0.014924815 0.000669352 -0.013224033 0.021949430 -0.000310178 0.011776911 -0.010737247 0.000094525 0.000939503 0.002130877 0.004093761 -0.000985617 0.000437884 -0.001503333 -0.005561421 0.005177354 0.004667850 0.008699569 0.005672471 0.005602241 -0.001472043 0.003743271 0.002351117 0.003351020 -0.006383329 0.003163882 0.000001718 -0.000097220 -0.007913977 0.002380804 -0.000295394 -0.005915746 -0.005395201 0.000071722 0.002042765 0.005464978 -0.004568065 0.002940948 0.003172494 0.007942565 0.002296237 -0.006012785 -0.000508850 -0.000909276 0.004555641 -0.005265700 0.001808621 -0.002586376 -0.004488606 -0.002039598 -0.003982870 -0.000743453 0.000696011 0.007355412 0.005605881 -0.000226891 -0.004260795 -0.001576128 -0.000742445 0.001645149 0.001241955 0.001823055 0.004384139 0.005040738 -0.000453797 -0.002751798 0.001616057 0.000093285 -0.000137072 0.004559595 0.001725186 -0.001056848 0.002063597 -0.001224181 0.004336531 0.011874366 -0.000006814 -0.002255494 -0.000488904 -0.000017503 0.001003536 0.001833011 -0.001879843 0.000958648 0.001861973 0.001910877 0.042911632 0.008112777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.32135945248 -1073.32137282011 -0.000013367631 -1073.32137237395 0.000000446156 -1073.32137297766 -0.000000603710 -1073.32137300219 -0.000000024523 -1073.32137300800 -0.000000005817 -1073.32137300851 -0.000000000505 -1073.32137300856 -0.000000000046 -1073.32137300854 0.000000000020 -1073.32137301 9 1.068005786418e+03 -6.557873822543e+03 2.388124046153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834737 -18.803682 -18.755233 -14.044211 -13.971088 -9.977678 -9.975367 -9.957183 -9.952242 -9.948961 -9.930616 -9.927905 -9.923977 -9.920175 -9.918862 -9.918038 -9.916779 -9.915684 -9.913510 -9.912580 -9.906878 -9.875756 -9.872470 -9.868300 -1.024635 -0.980576 -0.923830 -0.816778 -0.803632 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0.08503 0.10761 0.19736 1.17444 0.81383 0.77313 0.33470 0.96454 0.76763 0.79728 -0.04875 0.02215 0.14339 1.17431 0.81386 0.74982 0.46240 0.89821 0.89687 0.82442 -0.12212 -0.13231 0.14101 1.17430 0.81411 0.74623 0.53665 0.91909 0.89933 0.82384 0.13667 0.06791 0.24274 1.17438 0.81399 0.75220 0.55877 0.93784 0.88513 0.78789 0.14036 0.10437 0.21502 1.17438 0.81392 0.75516 0.54809 0.91121 0.92713 0.76851 -0.02233 0.17200 0.21542 1.17442 0.81411 0.75540 0.54173 0.93676 0.88419 0.77697 0.09533 0.06008 0.19358 1.17438 0.81414 0.75087 0.53535 0.90549 0.90793 0.80276 -0.02643 0.17109 0.22855 1.17430 0.81400 0.74547 0.54743 0.91026 0.90826 0.81827 0.04144 0.14834 0.23578 1.17448 0.81384 0.78226 0.33344 0.96681 0.75810 0.80352 -0.09835 -0.05582 0.16296 1.17427 0.81414 0.74284 0.55514 0.89300 0.91914 0.84594 0.08285 0.20569 0.27624 1.17445 0.81403 0.77941 0.33205 0.91209 0.86123 0.78482 -0.09983 0.03096 0.19883 1.17417 0.81436 0.72415 0.71747 0.85987 0.94699 0.93501 0.15526 0.23220 0.20881 0.50611 0.22868 0.51182 0.28775 0.51677 0.25090 0.51640 0.25204 0.50927 0.27099 0.51024 0.28376 0.51231 0.26338 0.51297 0.27972 0.50969 0.26484 0.51038 0.28398 0.51093 0.28329 0.50961 0.26216 0.51066 0.28014 0.51194 0.25286 0.51068 0.25306 0.48617 0.17401 0.51576 0.23427 0.51798 0.25487 0.51035 0.20670 0.51544 0.25453 0.51554 0.25457 0.51483 0.25417 0.50955 0.22620 0.50610 0.24173 0.50648 0.25665 0.50652 0.25722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N 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 -0.437598 -0.312979 -0.241819 -0.338973 -0.072828 0.261477 -0.418838 -0.118788 -0.685384 -0.686929 -0.728002 -0.342136 0.257649 0.293524 -0.360870 -0.369943 -0.263491 -0.232580 -0.264115 -0.343568 0.358747 -0.509240 0.211961 -0.768284 0.265208 0.200426 0.232338 0.231558 0.219733 0.206002 0.224306 0.207307 0.225468 0.205641 0.205774 0.228230 0.209197 0.235195 0.236264 0.339817 0.249974 0.227147 0.282950 0.230030 0.229891 0.231002 0.264248 0.252172 0.236868 0.236263 0.00000 2.32156409e-01 1.31063405e+00 1.13695415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5901 3.3313 2.8898 4.4494 -122.1502 -135.0103 -154.0273 3.3722 0.6035 1.1611 14.9124 2.0523 -16.9647 3.3722 0.6035 1.1611 97.3285 79.1257 -41.9409 6.0721 82.5690 9.9425 37.6325 25.6325 16.4434 6.9878 -5913.1374 -5560.1997 -1498.9184 -61.1751 -139.9817 -153.3246 72.6022 -352.4209 -141.7925 -2072.0741 -1502.4030 -1192.5908 11.1941 -97.8152 -63.1287 0 -1073.321373 4.72E-9 1.267E-5 11.087017,1.5258492,-12.6128662,2.5071321,0.4486962,0.8632148 C01 [X(C19H26N2O3)] 0.2321564 1.310634 1.1369542 @ -0.000001198 0.000014949 -0.000005858 0.000003642 0.000005214 0.000017057 -0.000019405 -0.000035921 -0.000005767 0.000017325 0.000012514 -0.000045597 -0.000037799 0.000027968 0.000003884 0.000005938 -0.000001866 -0.000005741 -0.000030768 -0.000024308 0.000070051 0.000014810 0.000007276 0.000007025 -0.000013403 0.000009748 -0.000005683 0.000002231 -0.000002762 0.000010358 -0.000003040 0.000010952 -0.000006086 0.000002001 0.000007487 -0.000005486 0.000024221 0.000004369 -0.000000879 -0.000017811 -0.000007998 -0.000013988 -0.000000614 0.000031827 0.000012063 -0.000017755 0.000007492 0.000005107 -0.000000649 -0.000008692 0.000003243 -0.000013577 -0.000020300 -0.000010810 0.000023916 -0.000000419 0.000000442 0.000002748 -0.000021392 -0.000013875 0.000003882 0.000012618 -0.000007393 0.000014761 -0.000018284 0.000008654 0.000028897 0.000035037 0.000008949 -0.000003353 -0.000003727 -0.000001968 -0.000006362 -0.000003528 -0.000000773 0.000012269 0.000016706 -0.000011219 0.000000502 -0.000005230 -0.000007596 -0.000003669 -0.000003903 -0.000004437 0.000002015 -0.000001838 -0.000000810 -0.000002045 -0.000001872 0.000001225 0.000002095 -0.000001135 0.000003774 0.000001741 -0.000003487 -0.000000436 -0.000002363 0.000000580 -0.000002631 -0.000004591 0.000001670 -0.000003813 -0.000001521 -0.000003952 -0.000000999 0.000002716 -0.000000008 0.000003971 -0.000000626 -0.000000877 0.000000914 0.000003236 -0.000011087 -0.000001714 0.000003264 0.000009341 0.000009514 0.000001837 -0.000016785 -0.000002304 -0.000000906 0.000002590 0.000004580 -0.000002866 0.000000096 0.000004117 0.000000991 -0.000006398 0.000000297 0.000001299 -0.000002043 -0.000001504 0.000004277 -0.000001883 -0.000000653 0.000003625 0.000000281 -0.000003636 -0.000002604 -0.000000546 -0.000001250 -0.000002959 -0.000003517 -0.000001137 0.000002524 -0.000003093 0.000000372 0.000003121 -0.000001866 -0.000001551 304.21489999999983 AuxInfo=1/0/N:24,9,10,11,19,18,16,15,17,20,22,7,12,23,14,8,21,13,6,4,5,1,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,21.2/rA:50OOONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s14;s14;s15;s16s18;s17;s3s20;s21;s5s22;s23;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000194469 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,9,10,11,19,18,16,15,17,20,22,7,12,23,14,8,21,13,6,4,5,1,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,21.2/rA:50OOONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s14;s14;s15;s16s18;s17;s3s20;s21;s5s22;s23;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13712.inp" -scrdir="/scratch/" chk=000194469-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 000194469 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000183 0.000051 0.093225 0.024364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.566720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2028.4225765909 292 680 292 89 89 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 50 50 50 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 0 304.21489999999983 AuxInfo=1/0/N:24,9,10,11,19,18,16,15,17,20,22,7,12,23,14,8,21,13,6,4,5,1,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,21.2/rA:50OOONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s14;s14;s15;s16s18;s17;s3s20;s21;s5s22;s23;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033531 0.000000 5.979372 4.716075 0.000000 3.784399 3.145446 5.097155 0.000000 7.034705 6.120141 1.474292 6.101011 0.000000 5.016174 4.523620 5.267121 1.503702 5.981160 0.000000 2.478674 2.836621 4.851456 1.478021 5.839300 2.554109 0.000000 1.473337 2.419737 5.816564 2.501108 6.952215 3.863413 1.549356 0.000000 5.419255 4.938122 4.201730 2.545082 4.649092 1.557641 3.046929 4.570762 0.000000 5.337995 5.591712 6.532094 2.489645 7.100327 1.549043 3.139159 4.280254 2.546852 0.000000 6.219933 5.116212 5.910715 2.438444 6.652630 1.548248 3.828206 4.913849 2.538354 2.524292 0.000000 2.477719 1.479623 5.930445 2.930712 7.252658 4.434336 2.585157 1.534116 5.221563 5.164543 5.088392 0.000000 4.286319 1.400234 5.119500 4.245815 6.590062 5.541056 4.189998 3.746555 5.929279 6.735326 5.835517 2.488032 0.000000 5.226583 2.399026 4.339246 4.911934 5.796407 5.981191 4.902513 4.802673 6.046676 7.340363 6.196668 3.768519 1.436719 0.000000 4.975943 2.478173 6.518222 5.102664 7.991134 6.455686 5.150738 4.405773 7.069055 7.543028 6.590398 2.913395 1.414295 2.482923 0.000000 6.520374 3.694401 5.321639 6.198142 6.708422 7.224795 6.294719 6.113220 7.304231 8.619870 7.246964 4.929914 2.444498 1.423093 2.824776 0.000000 5.165994 2.745245 2.880706 4.634648 4.333610 5.469478 4.529394 4.830691 5.182011 6.873043 5.839934 4.213936 2.496898 1.463946 3.803870 2.545681 0.000000 6.323361 3.749122 7.182455 6.344997 8.645508 7.611794 6.483892 5.810250 8.153104 8.785033 7.577380 4.324125 2.443434 2.855970 1.411758 2.440229 4.318602 0.000000 6.993605 4.225516 6.674428 6.821876 8.084831 7.956532 6.975851 6.542402 8.262123 9.273602 7.878822 5.163504 2.827260 2.472772 2.452588 1.407893 3.832484 1.415116 0.000000 6.332860 4.110211 2.457811 5.678680 3.705634 6.271516 5.605857 6.084289 5.698377 7.716436 6.571091 5.573685 3.801710 2.540540 5.015350 3.082863 1.374070 5.286571 4.488761 0.000000 6.715727 4.959657 1.409801 5.922676 2.341161 6.234806 5.784553 6.542310 5.328121 7.616835 6.652504 6.344873 4.971683 3.867105 6.283111 4.527697 2.482665 6.681959 5.932217 1.446508 0.000000 7.990619 6.352460 2.275097 7.162043 2.320816 7.302392 7.039878 7.876018 6.224386 8.651244 7.667121 7.734435 6.320943 5.135998 7.595243 5.590927 3.824138 7.879244 6.992454 2.602952 1.394015 0.000000 8.106885 6.899329 2.242518 7.202571 1.358015 7.121830 7.014809 8.037356 5.831766 8.327953 7.622650 8.161260 7.131273 6.113985 8.485081 6.776690 4.689968 8.942547 8.183474 3.698989 2.264992 1.437947 0.000000 9.421212 8.381332 3.684395 8.495086 2.469557 8.254736 8.306724 9.399552 6.851836 9.362856 8.740424 9.612676 8.634973 7.601584 9.986465 8.201427 6.187926 10.416628 9.607793 5.144761 3.737244 2.651089 1.503825 0.000000 4.104480 2.606889 4.670805 1.031524 5.813292 2.086763 2.066385 2.844887 2.858698 3.373236 2.518128 2.759121 3.484157 4.039610 4.384826 5.267944 3.838630 5.531320 5.910963 4.898435 5.295875 6.569654 6.783923 8.141841 0.000000 2.615521 2.678819 3.843480 2.176100 4.845010 3.040148 1.115893 2.174166 2.989143 3.864384 4.291648 2.970571 3.975318 4.412125 5.146876 5.833762 3.785524 6.396257 6.689340 4.745565 4.812312 6.044509 6.007168 7.310936 2.393524 0.000000 2.753586 3.897862 5.405366 2.120161 6.183187 2.683770 1.102722 2.150704 3.094772 2.735302 4.147717 3.491965 5.271710 5.971890 6.201089 7.374879 5.503812 7.554624 8.069874 6.490811 6.494442 7.662787 7.450118 8.631212 2.963772 1.781577 0.000000 2.047839 3.361081 6.832250 2.863096 7.915173 4.094281 2.184942 1.103650 5.044595 4.155367 5.093420 2.139231 4.587643 5.754336 5.015991 7.008528 5.876823 6.424036 7.302154 7.145186 7.600423 8.928230 9.043052 10.378135 3.407728 3.074398 2.396893 0.000000 5.585789 4.572820 3.326760 2.806904 3.895471 2.212256 3.331170 4.764767 1.106583 3.518813 2.795350 5.150983 5.380693 5.278633 6.589469 6.466922 4.319577 7.554860 7.507669 4.709214 4.336291 5.236095 4.970083 6.078615 2.716143 3.005369 3.681156 5.417259 0.000000 6.455381 6.023545 4.823557 3.500188 4.994782 2.208293 4.087246 5.610863 1.106098 2.800619 2.794991 6.286285 6.966038 7.013466 8.089022 8.214098 6.099592 9.130271 9.192041 6.469665 5.953170 6.673745 6.127484 6.960337 3.828215 4.065830 3.982605 5.994973 1.790780 0.000000 4.901048 4.953335 4.053857 2.843155 4.403554 2.214932 2.777699 4.315827 1.105406 2.810878 3.513418 5.209795 6.081088 6.229635 7.280479 7.564702 5.282814 8.432946 8.562484 5.803132 5.331925 6.215442 5.700604 6.687108 3.310985 2.560181 2.585865 4.824786 1.784937 1.784604 0.000000 4.831096 5.644103 6.496700 2.810408 6.999132 2.213660 2.901968 4.022623 2.804604 1.105455 3.505914 5.175955 6.911481 7.542293 7.777274 8.892994 7.004859 9.084405 9.588525 7.853763 7.680496 8.706851 8.296271 9.300910 3.792931 3.582593 2.147838 3.881860 3.828100 3.147684 2.615704 0.000000 5.427076 5.699238 7.339029 2.698365 8.031662 2.189358 3.452954 4.251895 3.509922 1.104158 2.767713 5.027293 6.797203 7.571436 7.416282 8.802679 7.309232 8.666694 9.299436 8.272366 8.335824 9.446102 9.233585 10.332358 3.570328 4.377936 3.134246 3.885976 4.369740 3.818122 3.820404 1.790692 0.000000 6.390120 6.575276 6.983526 3.452338 7.372093 2.192431 4.158658 5.372219 2.797600 1.105327 2.762556 6.233391 7.669402 8.168525 8.505302 9.416086 7.609757 9.699218 10.117794 8.329312 8.099819 9.017485 8.578961 9.486903 4.224225 4.761000 3.710736 5.253667 3.814263 2.596407 3.167178 1.781273 1.797118 0.000000 6.383470 4.771464 5.353211 2.710119 6.181644 2.203081 4.073027 5.104823 2.786912 3.501257 1.107781 5.017639 5.278278 5.454760 6.066631 6.402478 5.104281 6.920469 7.077672 5.751520 5.911907 6.914031 7.015055 8.179036 2.348725 4.325547 4.619597 5.467890 2.586165 3.143836 3.808311 4.377738 3.788034 3.785508 0.000000 6.314271 5.240053 6.793028 2.659409 7.639931 2.191793 4.103841 4.904921 3.505842 2.765690 1.104627 4.959420 5.908722 6.467540 6.445932 7.459363 6.347056 7.437595 7.904750 7.213285 7.463225 8.551022 8.601611 9.770320 2.777660 4.771600 4.438422 4.893763 3.809127 3.812704 4.371546 3.793687 2.549241 3.110106 1.793336 0.000000 7.151262 6.170444 6.392562 3.417967 6.929407 2.196428 4.706851 5.896371 2.788110 2.775907 1.104500 6.171052 6.882155 7.143238 7.663227 8.159903 6.675905 8.607244 8.839897 7.262591 7.182855 8.059237 7.880059 8.857563 3.572114 5.115960 4.859087 6.034189 3.147246 2.588717 3.808627 3.794633 3.131140 2.554343 1.786712 1.795623 0.000000 2.591138 2.131375 6.713997 4.006412 8.056329 5.507593 3.514890 2.164021 6.293419 6.129910 6.159297 1.106502 2.775540 4.145320 2.802468 5.143145 4.799647 4.159742 5.162133 6.160205 7.031511 8.415591 8.914778 10.374847 3.860750 3.847590 4.301454 2.535682 6.223549 7.363884 6.208830 6.064156 5.912620 7.218081 6.090064 5.954545 7.244660 0.000000 3.425873 2.120703 6.408953 2.741123 7.728392 4.175638 2.945123 2.190630 5.207557 4.900630 4.540349 1.106792 2.809707 4.091759 2.976469 5.132103 4.642157 4.312438 5.234911 5.984753 6.792361 8.175301 8.622904 10.072535 2.504009 3.537741 3.828703 2.429773 5.168969 6.199372 5.403614 5.124593 4.601356 5.930582 4.486552 4.222572 5.636073 1.817808 0.000000 0.992285 2.746230 5.208600 3.959463 6.275913 5.153237 2.632061 2.012782 5.309166 5.687702 6.351631 2.710965 3.936273 4.661344 4.814635 5.965447 4.459677 6.083551 6.576592 5.545077 5.893672 7.141151 7.288730 8.607286 4.112180 2.337767 3.056553 2.873457 5.313997 6.367526 4.752961 5.204228 5.927084 6.696616 6.377393 6.582899 7.273714 2.892257 3.752739 0.000000 4.721847 2.752932 7.236936 5.060696 8.694043 6.479172 5.084865 4.103686 7.284471 7.386273 6.652664 2.590332 2.185008 3.475619 1.093277 3.917993 4.680200 2.171220 3.439519 5.963101 7.155441 8.503254 9.301001 10.804563 4.502572 5.289025 6.058305 4.501880 6.958933 8.309655 7.469805 7.596652 7.118813 8.391974 6.285626 6.357615 7.747908 2.234923 2.533072 4.773891 0.000000 7.336587 4.572384 5.217503 6.895788 6.489317 7.785045 7.005757 6.979742 7.682364 9.240941 7.766631 5.897643 3.440508 2.177210 3.920139 1.095453 2.780102 3.429187 2.164919 2.790457 4.185409 5.039488 6.342410 7.688095 5.947580 6.430656 8.060352 7.923744 6.748841 8.521322 7.953176 9.522455 9.514807 9.966417 6.847134 8.084936 8.596728 6.165749 6.117845 6.695497 5.013302 0.000000 4.334691 2.295789 2.501083 3.770412 3.960469 4.601689 3.525196 3.989574 4.282882 5.936486 5.191141 3.661104 2.642173 2.173625 4.053554 3.484942 1.095483 4.866422 4.645428 2.115651 2.684076 4.074878 4.623151 6.116585 3.116599 2.712680 4.452796 5.051639 3.530309 5.259080 4.276912 5.986158 6.423891 6.696227 4.608443 5.744700 6.033409 4.377839 4.165530 3.646434 4.738511 3.853063 0.000000 7.011349 4.642522 8.274909 7.121848 9.739001 8.408353 7.296361 6.492998 9.067193 9.505754 8.304113 4.972507 3.433539 3.951374 2.171043 3.434837 5.413778 1.095420 2.182142 6.365990 7.769799 8.950691 10.031715 11.501937 6.352279 7.310176 8.340731 6.977478 8.518075 10.036258 9.369272 9.829363 9.283011 10.430760 7.688014 8.045646 9.336199 4.654213 4.857842 6.869881 2.490667 4.335168 5.939142 0.000000 8.063397 5.320017 7.479900 7.866686 8.840811 8.957955 8.062604 7.631091 9.240962 10.298003 8.789129 6.235482 3.921970 3.460885 3.444124 2.175005 4.717781 2.181384 1.094713 5.162571 6.598941 7.527070 8.804031 10.172776 6.933652 7.762142 9.158404 8.373254 8.443517 10.136069 9.575692 10.646720 10.314582 11.115451 7.938798 8.802507 9.715454 6.186274 6.265557 7.634247 4.342080 2.492807 5.615090 2.516344 0.000000 7.233557 4.847553 3.415279 6.619608 4.492019 7.229554 6.613935 6.989299 6.702028 8.706348 7.390777 6.319988 4.253948 2.842030 5.272420 2.843626 2.161830 5.249548 4.209309 1.096307 2.152579 2.856834 4.187680 5.507576 5.772242 5.793665 7.535738 8.038581 5.679615 7.433785 6.867067 8.894420 9.221427 9.307894 6.491495 7.986653 8.070155 6.814694 6.681823 6.444600 6.305290 2.185845 3.107473 6.274649 4.676483 0.000000 8.866069 7.056344 3.330259 8.076917 3.361543 8.253998 8.000279 8.756269 7.226160 9.644070 8.510914 8.486974 6.837963 5.535148 8.017636 5.725534 4.386199 8.119269 7.084434 3.037261 2.224968 1.087487 2.263487 3.043001 7.412958 7.019192 8.674648 9.820379 6.203916 7.656489 7.272082 9.741698 10.408417 10.007790 7.684507 9.363762 8.900197 9.112222 8.906479 7.998164 8.991641 4.994297 4.844355 9.154358 7.471179 2.882263 0.000000 9.413581 8.669566 3.981045 8.464097 2.552674 8.094965 8.231962 9.414581 6.610642 9.062796 8.677217 9.796030 9.084351 8.174091 10.470881 8.910015 6.722707 11.021355 10.314585 5.829348 4.384377 3.521183 2.150322 1.101994 8.238148 7.269245 8.418130 10.338362 5.980272 6.612167 6.355682 8.932695 10.083870 9.109578 8.239818 9.738709 8.713293 10.593205 10.261738 8.648292 11.216688 8.491719 6.480557 12.114456 10.951541 6.333539 4.073947 0.000000 9.849694 8.881688 4.297942 9.278606 3.202478 9.149162 8.973268 9.962898 7.772004 10.253585 9.696247 10.152078 9.077101 7.995398 10.407605 8.513225 6.619835 10.776635 9.911398 5.513667 4.181048 2.996419 2.160547 1.104832 8.912257 7.927853 9.308854 10.973490 7.001811 7.948080 7.527886 10.129476 11.211540 10.432776 9.122550 10.703869 9.870605 10.833681 10.690982 8.981049 11.253664 7.939255 6.625538 11.853687 10.424426 5.762751 3.146515 1.790700 0.000000 10.198754 8.929680 4.298133 8.944029 3.202936 8.613294 8.920014 10.054115 7.228527 9.768533 8.918989 10.182758 9.090073 7.993264 10.402860 8.480975 6.629014 10.747829 9.869742 5.511615 4.181282 2.995596 2.160414 1.104823 8.531022 7.975414 9.284693 11.020056 6.405264 7.237229 7.214341 9.815334 10.727470 9.818518 8.292773 9.955559 8.955233 10.985098 10.549276 9.410146 11.255832 7.890527 6.651442 11.817100 10.365586 5.747256 3.146203 1.790839 1.784460 0.000000 C19H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,9,10,11,19,18,16,15,17,20,22,7,12,23,14,8,21,13,6,4,5,1,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,21.2/rA:50OOONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s14;s14;s15;s16s18;s17;s3s20;s21;s5s22;s23;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2044579 0.1643648 0.1077272 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= 19306 NPrTT= 97602 LenC2= 16298 LenP2D= 49262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.69D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 50 MxSgA2= 50. 1 Closed 1 0 1 -1072.88448237087 -1072.71410381822 0.170378552655 -1073.08711805560 -0.373014237379 -1071.48495810030 1.602159955300 -1073.25350116169 -1.768543061390 -1073.28085390682 -0.027352745135 -1073.31832176896 -0.037467862136 -1073.32082450506 -0.002502736106 -1073.32118918294 -0.000364677880 -1073.32126338652 -0.000074203579 -1073.32126661707 -0.000003230547 -1073.32136239412 -0.000095777047 -1073.32136248749 -0.000000093379 -1073.32136276748 -0.000000279987 -1073.32136296054 -0.000000193053 -1073.32136300456 -0.000000044025 -1073.32136300680 -0.000000002244 -1073.32136300700 -0.000000000193 -1073.32136300706 -0.000000000059 -1073.32136300708 -0.000000000021 -1073.32136301 20 1.068005836240e+03 -6.557873688871e+03 2.388123913033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591416. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.21D+03 3.00D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.39D+02 2.61D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.56D+00 1.18D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 7.12D-04 2.35D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.37D-07 6.10D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 8.44D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.67D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.769 57.754 271.084 -3.154 -29.655 161.087 719.313 126.692 484.871 -5.696 -84.645 266.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6311.900S 2017-10-21T01:58:00.000+02:00 -18.83475 -18.80368 -18.75524 -14.04422 -13.97110 -9.97768 -9.97537 -9.95718 -9.95224 -9.94896 -9.93061 -9.92790 -9.92398 -9.92017 -9.91886 -9.91803 -9.91678 -9.91569 -9.91352 -9.91258 -9.90688 -9.87575 -9.87247 -9.86829 -1.02464 -0.98057 -0.92383 -0.81678 -0.80363 -0.79002 -0.74786 -0.72090 -0.71326 -0.69224 -0.67508 -0.66080 -0.66007 -0.61950 -0.60534 -0.60505 -0.59469 -0.56325 -0.54087 -0.53506 -0.52655 -0.49512 -0.48716 -0.48328 -0.46118 -0.44818 -0.44501 -0.43410 -0.42191 -0.41989 -0.41095 -0.40763 -0.40553 -0.40130 -0.39157 -0.38317 -0.38149 -0.37196 -0.37025 -0.36086 -0.35680 -0.35407 -0.35231 -0.34631 -0.33639 -0.32746 -0.32454 -0.32387 -0.31981 -0.31337 -0.30907 -0.30054 -0.29518 -0.29074 -0.28534 -0.28306 -0.27653 -0.26885 -0.25380 -0.25224 -0.24827 -0.22034 -0.21641 -0.19039 -0.16406 -0.09926 -0.04152 -0.03281 0.00064 0.01349 0.02807 0.03880 0.05607 0.07388 0.08628 0.08789 0.09338 0.09897 0.10269 0.10468 0.11002 0.11137 0.11740 0.12034 0.12309 0.12524 0.12880 0.13192 0.13599 0.14036 0.14835 0.15005 0.15621 0.16384 0.17090 0.17264 0.17474 0.17710 0.17836 0.18120 0.18622 0.19232 0.19648 0.19951 0.20616 0.21032 0.21801 0.22045 0.22476 0.22706 0.23883 0.24425 0.24467 0.24861 0.25275 0.25616 0.25989 0.26208 0.27485 0.27964 0.28153 0.28838 0.28922 0.29488 0.29964 0.30742 0.31404 0.31536 0.31590 0.32202 0.32576 0.33145 0.33627 0.34117 0.35160 0.35638 0.36084 0.36962 0.37247 0.37739 0.38065 0.38165 0.38500 0.38797 0.39118 0.39270 0.39631 0.40713 0.40997 0.41146 0.41961 0.42673 0.43070 0.43279 0.44415 0.44670 0.45421 0.46165 0.46396 0.47019 0.48541 0.49905 0.50251 0.50720 0.51667 0.52819 0.53014 0.54949 0.55311 0.55853 0.57139 0.58527 0.59186 0.60874 0.61523 0.64141 0.64483 0.65244 0.65733 0.67544 0.68287 0.70055 0.72263 0.73809 0.74133 0.77089 0.78468 0.80129 0.81338 0.83026 0.83348 0.85813 0.88163 0.88885 0.89685 0.91007 0.92870 0.93527 0.94775 0.95127 0.95454 0.95674 0.96839 0.97978 0.98431 1.00142 1.00567 1.01932 1.04347 1.05354 1.05634 1.06004 1.07279 1.08093 1.08590 1.09672 1.10511 1.10803 1.12594 1.13976 1.15412 1.16308 1.16904 1.17786 1.20298 1.20881 1.22882 1.24617 1.27694 1.28460 1.29560 1.30791 1.31355 1.31942 1.33059 1.37542 1.39766 1.40303 1.46334 1.48971 1.60101 1.73220 1.74344 1.81578 22.26918 22.41508 22.47236 22.47834 22.51845 22.53157 22.56862 22.58936 22.60038 22.62421 22.64635 22.65245 22.65727 22.66098 22.66543 22.69040 22.73461 22.75416 22.78341 31.47234 31.54486 41.50799 41.50986 41.56207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N 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 -0.437645 -0.312935 -0.241789 -0.338980 -0.072848 0.261865 -0.419211 -0.118604 -0.685282 -0.687142 -0.728178 -0.342054 0.257514 0.293843 -0.360846 -0.370052 -0.263701 -0.232527 -0.264246 -0.343555 0.358712 -0.509294 0.212011 -0.768295 0.265209 0.200476 0.232420 0.231531 0.219680 0.205960 0.224274 0.207341 0.225518 0.205670 0.205770 0.228238 0.209208 0.235148 0.236256 0.339817 0.250020 0.227177 0.283005 0.229998 0.229945 0.230994 0.264268 0.252167 0.236871 0.236275 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.097828 -0.312935 -0.241789 -0.073772 -0.072848 0.261865 0.013684 0.112928 -0.035368 -0.048614 -0.084962 0.129350 0.257514 0.293843 -0.110825 -0.142875 0.019304 -0.002529 -0.034300 -0.112561 0.358712 -0.245026 0.212011 -0.042981 0.00000 -5.36386100e-01 1.27033002e+00 -1.07848511e+00 3.65768976e+02 5.77542219e+01 2.71084151e+02 -3.15404891e+00 -2.96551188e+01 1.61087213e+02 -5.0025 -0.0005 0.0002 0.0008 0.7503 2.3669 5.8699 20.1274 27.1287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.2313 20.0255 27.0908 29.0499 38.0473 53.2298 61.8459 82.9036 93.2255 107.3714 118.2552 130.4724 161.1133 166.5867 183.4580 198.6263 216.4717 228.1054 230.0930 241.2586 256.6269 259.3299 292.5549 298.5404 321.0407 333.3049 355.0570 360.3519 377.7249 409.7953 427.1843 439.8068 466.1177 472.9130 500.7099 507.8587 529.5627 538.2945 576.4195 609.8535 624.6785 650.9833 666.5975 709.5019 737.7127 744.0961 749.7045 755.3638 797.9649 817.5569 819.3047 828.4258 852.2191 854.7675 878.0045 889.6224 905.4183 921.3239 924.5566 930.3724 937.1993 939.4282 960.5540 968.7885 975.4861 997.1824 1002.2382 1003.4976 1019.0612 1022.0243 1045.6546 1047.2227 1064.6561 1092.8750 1105.7533 1138.7067 1140.8409 1174.2480 1177.3532 1199.5121 1212.1557 1218.1051 1227.5465 1235.5483 1242.3904 1245.1004 1283.5025 1290.3679 1294.9842 1311.2321 1323.7426 1352.4539 1368.3615 1369.5437 1371.1592 1377.2781 1384.4908 1386.0394 1397.3896 1402.9075 1438.1308 1441.7161 1448.8891 1453.1650 1455.8842 1460.5979 1465.1638 1467.7053 1471.9498 1474.4207 1480.2448 1484.1850 1489.2181 1495.0996 1557.2258 1582.3111 1602.6659 1641.6452 2896.7729 2969.4798 2972.8350 2982.5060 2986.1584 2992.3781 3054.3601 3058.9832 3062.8251 3067.3423 3071.1374 3072.2494 3075.2511 3076.6763 3085.9958 3092.3170 3109.2275 3127.6455 3132.8201 3142.1516 3151.2278 3161.5956 3174.4836 3234.2198 3409.5726 3544.0981 4.4108 4.4974 3.3515 4.2858 4.3784 4.6529 4.5802 3.5775 4.7377 3.8118 1.0751 3.2218 3.4171 1.3392 5.5214 3.3310 1.6965 4.0914 2.8709 1.1648 1.0842 2.6036 3.3110 2.9220 3.3946 2.3495 4.9915 1.4803 1.7129 3.3478 3.1721 2.4267 3.1315 2.5505 3.5928 4.0063 4.0969 3.6005 5.6714 5.8231 4.4143 4.5768 3.4461 1.9976 3.5242 3.0851 3.0710 1.2755 4.7639 1.4007 5.7833 3.9923 1.8804 2.8256 1.9793 1.9777 1.8166 1.6038 2.6239 6.6009 1.4442 1.2299 3.1381 2.0150 1.3320 1.7152 1.1658 2.5934 1.4061 1.5712 2.1161 1.4987 2.1198 2.4959 3.1920 2.1499 1.4885 1.1074 1.2311 1.5953 2.6188 3.6104 1.4274 2.3220 3.3720 1.6487 1.8812 1.4074 1.8927 1.3622 1.4620 1.3110 1.3103 1.2160 1.2250 1.3692 3.6788 2.9048 1.2105 1.4672 3.6442 2.3309 1.1697 1.1615 1.2109 1.0553 1.0523 1.0448 1.1565 1.2508 1.0772 1.6936 1.1341 1.0585 6.1124 6.5225 6.0227 5.9325 1.0710 1.0357 1.0360 1.0357 1.0551 1.0369 1.0897 1.1033 1.0987 1.0988 1.0977 1.0935 1.0984 1.0960 1.1004 1.0996 1.0989 1.0919 1.0858 1.0900 1.0870 1.0946 1.0985 1.0990 1.0734 1.0656 0.0000 0.0011 0.0014 0.0021 0.0037 0.0078 0.0103 0.0145 0.0243 0.0259 0.0089 0.0323 0.0523 0.0219 0.1095 0.0774 0.0468 0.1254 0.0896 0.0399 0.0421 0.1032 0.1670 0.1534 0.2061 0.1538 0.3707 0.1133 0.1440 0.3312 0.3411 0.2766 0.4009 0.3361 0.5307 0.6088 0.6769 0.6147 1.1102 1.2760 1.0149 1.1428 0.9022 0.5925 1.1300 1.0064 1.0170 0.4288 1.7872 0.5516 2.2873 1.6143 0.8046 1.2163 0.8990 0.9222 0.8774 0.8021 1.3215 3.3664 0.7474 0.6395 1.7059 1.1143 0.7468 1.0049 0.6899 1.5387 0.8603 0.9669 1.3632 0.9684 1.4157 1.7564 2.2995 1.6424 1.1414 0.8996 1.0055 1.3524 2.2671 3.1563 1.2673 2.0885 3.0665 1.5059 1.8259 1.3807 1.8701 1.3799 1.5094 1.4129 1.4455 1.3438 1.3570 1.5302 4.1547 3.2879 1.3927 1.7014 4.4407 2.8545 1.4468 1.4452 1.5122 1.3265 1.3309 1.3261 1.4763 1.6021 1.3906 2.1980 1.4820 1.3940 8.7330 9.6216 9.1144 9.4199 5.2951 5.3808 5.3946 5.4283 5.5433 5.4706 5.9896 6.0827 6.0726 6.0910 6.1003 6.0813 6.1204 6.1124 6.1741 6.1954 6.2593 6.2930 6.2789 6.3409 6.3596 6.4467 6.5222 6.7729 7.3521 7.8857 0.6512 0.9103 0.9388 4.5981 0.4216 0.5384 0.0653 0.5084 2.7731 0.3600 0.0079 2.4375 0.2814 1.0951 0.1815 1.7230 1.2565 1.5783 0.6802 0.1259 0.1963 1.7467 2.3450 0.0812 6.6212 0.3543 0.5704 64.8879 74.1286 11.2190 5.6646 7.7665 5.2228 1.4410 8.4198 2.1147 12.6844 0.3129 6.1196 0.0828 5.4828 14.9286 3.6603 50.4605 2.3063 0.9356 22.0358 88.0559 11.9360 24.6574 5.4271 13.9807 0.4922 1.4929 21.7294 12.5736 3.3502 5.7913 20.3561 10.3418 4.1082 0.9813 56.9043 1.4915 2.3046 50.2922 52.7681 7.9633 4.5125 10.9145 10.7164 6.2019 27.5147 32.5141 21.8992 13.6833 2.3523 13.8770 38.8231 8.2703 45.4853 152.8672 54.2559 30.7271 48.7401 40.1830 7.7974 0.1899 13.2008 11.1670 8.4720 3.7003 17.0999 31.9740 40.0395 17.1401 42.8719 13.9865 15.3565 34.5144 69.7275 46.9459 8.8118 4.6522 31.2525 2.9302 0.3116 16.7383 22.5253 26.2219 8.6447 18.7273 10.9904 17.3131 91.4897 11.1316 35.8769 75.0309 68.6379 23.0506 31.4608 17.4965 34.9765 29.2436 16.7354 21.7497 4.2931 8.8670 9.7979 115.2394 14.2851 58.6854 8.3036 60.4168 8.5578 7.4799 2.7072 7.7672 12.6034 29.7680 22.2493 1.3949 1.3615 6.6392 8 8 8 7 7 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 -0.13 -0.01 0.01 -0.04 -0.02 -0.01 -0.06 0.05 0.08 0.09 -0.03 -0.03 -0.07 0.07 0.10 0.15 -0.05 -0.06 -0.01 -0.03 -0.04 -0.05 -0.01 0.02 0.12 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