Gaussian 09 GINC-KIMIK2069 CBGUSER 000271766 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:13,14,23,22,10,21,19,8,9,18,11,20,15,12,17,5,16,6,7,3,2,4,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:47OO1O1OCCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s12;s1s2s7;s3s11s15;s12;s15;s4s18;s19s20;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5042.inp" -scrdir="/scratch/" chk=000271766.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 000271766 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 21 22 22 22 23 23 23 16 22 16 17 20 23 6 7 11 24 8 12 13 9 14 16 10 25 26 10 27 28 29 30 17 31 32 15 18 33 34 35 36 37 38 17 19 20 39 21 40 21 41 42 43 44 45 46 47 1.3841 1.4514 1.2057 1.2173 1.3718 1.4499 1.5595 1.5608 1.5326 1.1268 1.5482 1.5256 1.5467 1.5476 1.5286 1.5445 1.5293 1.1084 1.108 1.5293 1.1068 1.1101 1.1089 1.1069 1.5131 1.1126 1.1122 1.4147 1.3938 1.0946 1.0967 1.0962 1.0966 1.0984 1.098 1.48 1.405 1.4094 1.0894 1.393 1.0969 1.4025 1.0836 1.0943 1.0945 1.0946 1.0938 1.0981 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 20 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 17 17 31 6 6 15 6 6 6 33 33 34 7 7 7 36 36 37 12 12 17 1 1 2 3 3 11 12 12 20 15 15 21 4 4 18 19 19 20 1 1 1 42 42 43 4 4 4 45 45 46 1 4 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 7 11 24 11 24 24 8 12 13 12 13 13 9 14 16 14 16 16 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 17 31 32 31 32 32 15 18 18 33 34 35 34 35 35 36 37 38 37 38 38 17 19 19 2 7 7 11 15 15 20 39 39 21 40 40 18 21 21 20 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.7447 118.1353 114.2786 111.0125 106.1077 112.1757 105.5225 107.1423 109.3228 111.4681 109.4328 113.0185 107.6258 105.8036 110.4578 114.6097 107.9224 110.463 106.3562 106.5957 112.5926 109.044 110.0587 109.5295 109.9652 105.3935 111.175 110.0053 109.6461 110.1169 109.8435 105.9189 110.4701 110.2075 110.0175 110.2903 109.8826 105.8759 115.456 109.7458 111.0285 107.6553 108.5294 103.726 119.754 121.0378 119.1179 111.7408 111.123 111.924 107.5102 107.532 106.7498 111.5635 111.5024 112.355 107.4956 107.6353 105.9791 121.9874 120.202 117.8065 120.7286 109.5888 129.6754 119.7533 121.77 118.4731 119.5317 121.6913 118.7763 121.3289 118.6064 120.0647 112.5076 125.4255 122.0669 117.7511 120.2873 121.9615 102.7626 109.5638 109.561 112.076 112.0801 110.5058 110.2803 101.7352 110.2775 111.048 112.0069 111.0422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 23 23 20 20 20 7 7 7 11 11 11 24 24 24 6 6 6 11 11 11 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 12 12 12 5 5 5 14 14 14 16 16 16 5 5 5 9 9 9 16 16 16 5 5 9 9 14 14 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 31 31 32 32 6 6 18 18 6 6 15 15 12 12 19 19 12 12 17 17 12 12 39 39 15 15 40 40 4 4 18 18 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 16 16 22 22 22 20 20 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 7 42 43 44 18 21 45 46 47 8 12 13 8 12 13 8 12 13 9 14 16 9 14 16 9 14 16 17 31 32 17 31 32 17 31 32 10 25 26 10 25 26 10 25 26 15 18 15 18 15 18 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 3 15 3 15 3 15 17 19 17 19 20 39 20 39 3 11 3 11 21 40 21 40 4 21 4 21 20 41 20 41 19 41 19 41 -0.1799 -179.2909 179.9443 60.6391 -60.7471 -179.6726 0.2672 -62.1889 179.9181 62.0331 -50.5823 75.0907 -168.2255 -178.6672 -52.9942 63.6897 65.2564 -169.0706 -52.3868 51.5024 -74.0386 167.3861 178.9934 53.4525 -65.1229 -64.676 169.783 51.2077 46.1616 -75.6926 170.2228 -83.0518 155.094 41.0094 161.5978 39.7435 -74.341 54.0666 -67.7147 177.1354 -70.7083 167.5104 52.3605 172.839 51.0577 -64.0922 33.1316 -150.356 156.7322 -26.7555 -85.7407 90.7717 55.7084 175.7948 -64.9614 -62.9935 57.0929 176.3368 175.9199 -63.9937 55.2502 -54.5589 -176.8051 67.0972 73.2916 -48.9546 -165.0522 -171.4169 66.3369 -49.7607 61.816 -177.9769 -59.1648 -63.7223 56.4848 175.2969 -178.8634 -58.6564 60.1558 -52.7825 128.2103 65.7565 -113.2507 -176.3615 4.6313 -59.4032 62.7258 179.1066 62.1023 -175.7687 -59.3879 177.4757 -60.3953 55.9855 58.9371 -63.1432 -179.4928 -178.8814 59.0383 -57.3113 -62.6039 175.3158 58.9662 162.7958 -17.8847 -74.2354 105.0841 37.437 -143.2435 -4.2359 176.5192 179.1846 -0.0603 -176.8241 2.8769 -0.2899 179.4111 175.0489 -4.2562 -5.689 175.0059 0.3258 -179.7029 -178.9501 1.0212 -179.6604 0.3975 0.6299 -179.3122 -0.2242 179.9189 179.8049 -0.052 179.9282 -0.2174 -0.1374 179.717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15570 LenP2D= 49778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.49D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00235 0.00373 0.00450 0.00596 0.00611 0.00960 0.01011 0.01031 0.01212 0.01277 0.01700 0.01875 0.01901 0.02012 0.02045 0.02065 0.02072 0.02091 0.02105 0.02124 0.02204 0.02538 0.03559 0.03861 0.03990 0.04268 0.04428 0.04610 0.04765 0.04832 0.04862 0.05174 0.05312 0.05352 0.05410 0.05587 0.05663 0.05681 0.05696 0.06026 0.06539 0.07230 0.07904 0.08145 0.08477 0.08544 0.08805 0.09094 0.09939 0.10012 0.10137 0.10612 0.10634 0.10854 0.12062 0.13956 0.14368 0.14600 0.15629 0.15806 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16015 0.16025 0.16078 0.16518 0.18428 0.20011 0.21678 0.22540 0.23402 0.24343 0.24493 0.24710 0.24943 0.24998 0.25049 0.25247 0.25821 0.26266 0.27157 0.27373 0.28132 0.28302 0.28382 0.28638 0.29247 0.29569 0.30563 0.30886 0.31248 0.32291 0.32383 0.32619 0.32699 0.32761 0.32807 0.32927 0.32940 0.33083 0.33850 0.33898 0.33914 0.34024 0.34030 0.34086 0.34203 0.34288 0.34294 0.34325 0.34329 0.34378 0.34497 0.35118 0.35641 0.37270 0.39131 0.39317 0.41590 0.43919 0.44522 0.45507 0.46846 0.48139 0.51381 0.80106 0.99873 RFO step: Lambda=-3.75458019D-06. 1 2 3 0.00160465 0.00000544 0.00000000 0.00000606 0.00000393 0.00000393 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 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 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 2.65375 2.80001 2.36513 2.40053 2.64283 2.77346 2.97025 2.99472 2.92566 2.09353 2.94153 2.91222 2.95730 2.96497 2.92712 2.91918 2.91165 2.09735 2.09008 2.91527 2.09243 2.09194 2.09064 2.09215 2.89073 2.09535 2.09042 2.71050 2.66052 2.09107 2.08915 2.08483 2.07982 2.08578 2.08347 2.81309 2.67896 2.67920 2.06555 2.65407 2.07010 2.68203 2.06636 2.07720 2.08447 2.08440 2.09127 2.07778 2.09130 2.01697 2.05818 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1.93373 1.90562 1.86021 2.02249 1.91067 1.95483 1.85451 1.87287 1.83695 2.08941 2.12694 2.06349 1.92551 1.91726 1.96306 1.88856 1.89336 1.87391 1.94509 1.91215 1.95361 1.89672 1.88984 1.86384 2.12932 2.09226 2.06127 2.12091 1.95256 2.20938 2.09318 2.12504 2.06490 2.11628 2.12351 2.04340 2.12486 2.04835 2.10995 2.00548 2.17210 2.10560 2.06384 2.09792 2.12142 1.82986 1.92462 1.92511 1.94118 1.94084 1.90171 1.94071 1.83312 1.94090 1.91622 1.91522 1.91616 0.00125 -3.11436 -3.13872 1.05344 -1.04783 -3.13820 0.00150 -1.06936 -3.14098 1.07056 -0.87582 1.33219 -2.90702 -3.13253 -0.92451 1.11946 1.12821 -2.94696 -0.90298 0.89242 -1.28051 2.91669 3.13605 0.96312 -1.12286 -1.11946 2.99080 0.90481 0.79761 -1.29857 2.95400 -1.48327 2.70374 0.67312 2.79997 0.70379 -1.32682 0.93559 -1.15500 3.12548 -1.24437 2.94822 0.94552 2.98776 0.89716 -1.10554 0.60888 -2.62210 2.76656 -0.46442 -1.46042 1.59179 0.95616 3.03671 -1.16038 -1.09569 0.98485 3.07095 3.05218 -1.15046 0.93563 -0.94750 -3.08698 1.15597 1.27621 -0.86327 -2.90351 -2.98320 1.16050 -0.87974 1.11509 -3.06837 -1.00427 -1.05166 1.04807 3.11216 -3.07370 -0.97397 1.09012 -0.91515 2.25403 1.13706 -1.97695 -3.08797 0.08121 -1.02896 1.11154 -3.12541 1.04908 -3.09361 -1.04738 3.07025 -1.07244 0.97379 1.02370 -1.11386 3.12577 -3.13661 1.00902 -1.03454 -1.08064 3.06499 1.02143 2.83627 -0.31817 -1.32057 1.80818 0.63768 -2.51676 -0.12200 3.04788 3.10575 -0.00755 -3.05246 0.08933 0.00102 -3.14037 3.08934 -0.03916 -0.08005 3.07463 0.00638 3.14032 -3.10801 0.02592 -3.13647 0.00694 0.00494 -3.13484 0.00151 3.13871 -3.13216 0.00504 3.13546 -0.00168 -0.00813 3.13792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000061 0.008959 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.315526e-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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 21 22 22 22 23 23 23 16 22 16 17 20 23 6 7 11 24 8 12 13 9 14 16 10 25 26 10 27 28 29 30 17 31 32 15 18 33 34 35 36 37 38 17 19 20 39 21 40 21 41 42 43 44 45 46 47 1.4043 1.4817 1.2516 1.2703 1.3985 1.4677 1.5718 1.5847 1.5482 1.1078 1.5566 1.5411 1.5649 1.569 1.549 1.5448 1.5408 1.1099 1.106 1.5427 1.1073 1.107 1.1063 1.1071 1.5297 1.1088 1.1062 1.4343 1.4079 1.1065 1.1055 1.1032 1.1006 1.1037 1.1025 1.4886 1.4176 1.4178 1.093 1.4045 1.0955 1.4193 1.0935 1.0992 1.1031 1.103 1.1067 1.0995 1.1067 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 20 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 14 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 17 17 31 6 6 15 6 6 6 33 33 34 7 7 7 36 36 37 12 12 17 1 1 2 3 3 11 12 12 20 15 15 21 4 4 18 19 19 20 1 1 1 42 42 43 4 4 4 45 45 46 1 4 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 7 11 24 11 24 24 8 12 13 12 13 13 9 14 16 14 16 16 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 17 31 32 31 32 32 15 18 18 33 34 35 34 35 35 36 37 38 37 38 38 17 19 19 2 7 7 11 15 15 20 39 39 21 40 40 18 21 21 20 41 41 42 43 44 43 44 44 45 46 47 46 47 47 115.5639 117.925 115.1443 110.9893 105.4386 112.5257 104.6875 107.2844 108.8698 111.2605 108.8894 114.0577 107.0368 106.5136 109.385 115.1183 107.9577 110.0701 106.9158 107.0387 113.749 107.1401 110.3458 108.3992 110.9841 105.8185 111.9663 108.9213 108.974 110.5669 108.8787 107.4153 109.9806 110.5052 109.7118 110.7969 109.1931 106.5852 115.8698 109.4917 111.9982 106.2815 107.2898 105.2401 119.7163 121.867 118.2223 110.3337 109.8549 112.478 108.2017 108.4688 107.3674 111.4543 109.5667 111.9187 108.6659 108.2737 106.8022 122.0176 119.8868 118.0758 121.507 111.8643 126.6123 119.9599 121.7499 118.2714 121.2618 121.6694 117.0688 121.7413 117.3833 120.8738 114.8894 124.4761 120.6344 118.2506 120.1942 121.5547 104.861 110.2912 110.3193 111.1995 111.179 108.9512 111.1872 105.0147 111.1974 109.7999 109.7451 109.7986 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 22 22 16 16 16 23 23 20 20 20 7 7 7 11 11 11 24 24 24 6 6 6 11 11 11 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 13 13 13 5 5 8 8 13 13 5 5 5 8 8 8 12 12 12 5 5 5 14 14 14 16 16 16 5 5 5 9 9 9 16 16 16 5 5 9 9 14 14 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 31 31 32 32 6 6 18 18 6 6 15 15 12 12 19 19 12 12 17 17 12 12 39 39 15 15 40 40 4 4 18 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 16 16 22 22 22 20 20 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 7 42 43 44 18 21 45 46 47 8 12 13 8 12 13 8 12 13 9 14 16 9 14 16 9 14 16 17 31 32 17 31 32 17 31 32 10 25 26 10 25 26 10 25 26 15 18 15 18 15 18 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 3 15 3 15 3 15 17 19 17 19 20 39 20 39 3 11 3 11 21 40 21 40 4 21 4 21 20 41 20 41 19 41 19 0.1308 -178.4923 -179.8647 60.3339 -60.0731 -179.7855 0.0814 -61.2921 -179.9842 61.32 -50.2029 76.3281 -166.5751 -179.5007 -52.9697 64.1271 64.6443 -168.8247 -51.7279 51.1524 -73.3714 167.1472 179.6908 55.1669 -64.3145 -64.127 171.3492 51.8677 45.8815 -74.2617 169.3958 -84.7957 155.061 38.7185 160.5891 40.4458 -75.8967 53.631 -66.1416 179.1118 -71.2758 168.9516 54.205 171.1839 51.4113 -63.3353 34.8396 -150.3178 158.4646 -26.6928 -83.6946 91.148 54.7991 174.0079 -66.4627 -62.741 56.4678 175.9972 174.8772 -65.914 53.6154 -54.2949 -176.8901 66.2103 73.1247 -49.4705 -166.3701 -170.9511 66.4538 -50.4459 63.8015 -175.8917 -57.6167 -60.3628 59.944 178.219 -176.2098 -55.903 62.372 -52.4868 128.9757 65.1107 -113.4267 -176.9614 4.5011 -58.977 63.6609 -179.0994 60.08 -177.2821 -60.0425 175.8821 -61.4799 55.7597 58.6624 -63.8033 179.0986 -179.6832 57.8511 -59.2469 -61.8983 175.636 58.5379 163.0176 -18.5308 -75.1149 103.3367 37.0776 -144.4708 -7.0761 174.5755 177.8944 -0.454 -174.8499 5.1423 0.0668 -179.9411 176.4425 -1.9799 -5.1804 176.3972 0.3897 179.9278 -178.0232 1.5149 -179.727 0.4005 0.2804 -179.5921 0.0738 179.802 -179.4483 0.2799 179.6737 -0.0506 -0.4666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 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 0 292.2008999999998 AuxInfo=1/0/N:13,14,23,22,10,21,19,8,9,18,11,20,15,12,17,5,16,6,7,3,2,4,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:47OO1O1OCCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s12;s1s2s7;s3s11s15;s12;s15;s4s18;s19s20;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252774 0.000000 5.539203 5.011129 0.000000 8.607858 8.548165 6.343836 0.000000 2.785234 3.546969 3.678552 6.077509 0.000000 4.165657 4.969987 4.170314 4.852037 1.559536 0.000000 2.394718 2.493396 4.301866 6.358267 1.560777 2.621038 0.000000 4.400649 5.417289 5.634760 4.996769 2.535135 1.548195 2.980339 0.000000 2.879265 3.423040 5.739134 6.428469 2.553335 3.013436 1.547586 2.512622 0.000000 4.213107 4.817528 6.003090 5.232509 2.958433 2.560235 2.538421 1.529287 1.529299 0.000000 3.444049 3.727660 2.366291 6.486402 1.532638 2.548578 2.567255 3.902878 3.926233 4.382507 0.000000 5.260163 5.501209 3.636384 3.608733 2.549727 1.525596 3.258222 2.563495 3.826096 3.181259 2.955108 0.000000 4.934293 6.073400 4.560147 5.424592 2.535662 1.546726 3.948528 2.497890 4.356190 3.883026 3.034527 2.450527 0.000000 3.692996 2.804368 3.902223 5.806777 2.599975 3.305067 1.528638 3.807278 2.527027 3.138551 3.049913 3.219896 4.738852 0.000000 5.503251 5.342528 2.359907 4.142167 2.908703 2.543776 3.573323 3.844512 4.576679 4.288079 2.571985 1.414651 3.235490 3.175967 0.000000 1.384116 1.205714 4.784352 7.867957 2.510997 3.927575 1.544493 4.306248 2.475218 3.851650 3.042202 4.673849 5.005568 2.463910 4.745811 0.000000 4.789691 4.565022 1.217265 5.622002 2.575270 2.958113 3.341012 4.418055 4.684538 4.846041 1.513109 2.531753 3.485344 3.140502 1.479989 4.087633 0.000000 6.401126 6.604122 4.779999 2.312703 3.803881 2.542195 4.280892 2.921975 4.477408 3.419155 4.347866 1.393777 3.285376 4.071045 2.421311 5.790653 3.793594 0.000000 6.796916 6.345379 2.786364 3.691425 4.290043 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3.759401 1.767580 0.000000 3.400928 3.407357 6.485802 7.051339 3.532875 4.060586 2.194196 3.495196 1.107268 2.192283 4.784918 4.691790 5.460679 2.698689 5.382266 2.774377 5.475498 5.238718 6.415594 6.295221 6.837183 4.522590 8.285274 3.774361 3.758622 4.354773 0.000000 2.515634 3.720484 6.437650 7.419293 2.845129 3.410285 2.194693 2.767163 1.107008 2.170373 4.275311 4.562344 4.461694 3.496715 5.390546 2.639407 5.329696 5.302024 6.655474 6.585121 7.192511 3.774823 8.783287 2.582257 2.521507 3.760138 1.784722 0.000000 4.984251 5.093844 5.944700 4.605717 3.394389 2.884907 2.867181 2.189095 2.194490 1.106317 4.634538 2.977116 4.326464 2.891901 4.039605 4.296197 4.797211 2.978795 4.856557 4.024417 4.875102 6.389814 5.908389 4.016290 3.091131 2.553643 2.531110 3.096474 0.000000 4.919191 5.622773 7.250529 5.891292 3.995011 3.541601 3.531408 2.179546 2.174533 1.107119 5.489493 4.228551 4.683338 4.148450 5.447099 4.668270 6.034235 4.264178 6.430880 5.472740 6.466491 6.242386 7.271114 4.155309 2.495430 2.505765 2.515835 2.485298 1.774508 0.000000 3.922109 4.616970 2.804932 7.068410 2.184477 2.927489 3.519554 4.312950 4.727978 5.104905 1.108809 3.493875 2.813121 4.212592 3.158450 3.854239 2.126153 4.869296 4.398117 5.748985 5.566891 4.901563 8.148121 2.362014 4.409008 5.056829 5.638970 4.842582 5.421999 6.100183 0.000000 3.131652 3.066053 2.585800 7.468495 2.214405 3.541589 2.730398 4.746886 4.226624 5.010236 1.106202 3.941350 4.105157 3.168036 3.414702 2.638926 2.137647 5.326224 4.562314 6.119630 5.813624 3.976083 8.488169 2.625670 4.955902 5.669358 4.877042 4.489740 5.216160 6.040152 1.760109 0.000000 4.619867 6.141729 5.299242 6.555702 2.748173 2.208378 4.170304 2.768301 4.424575 4.159179 3.376274 3.466064 1.106545 5.274725 4.218865 4.971239 4.215505 4.345151 5.494539 5.598320 6.098540 5.841958 7.887984 2.372251 2.410506 3.165262 5.531775 4.227633 4.804019 4.800479 2.965476 4.277724 0.000000 5.969056 7.103642 5.411099 5.076636 3.516749 2.201462 4.824550 2.707319 4.989092 4.204076 4.083899 2.768998 1.105530 5.535704 3.732367 5.991356 4.313168 3.159245 4.717892 4.291377 4.972147 7.320548 6.378899 3.647159 2.890017 2.504982 6.039005 5.100799 4.532738 4.818381 3.860268 5.158572 1.791892 0.000000 5.346621 6.314221 3.970721 5.761078 2.875405 2.233017 4.413595 3.499784 5.109760 4.793560 2.779494 2.704598 1.103246 5.079039 2.990255 5.327234 3.030232 3.691506 4.100804 4.642588 4.824669 6.572201 6.917941 3.079062 3.676205 3.773834 6.159837 5.250103 5.078884 5.654318 2.293301 3.828943 1.793058 1.779744 0.000000 4.617830 3.881588 4.219052 4.894236 2.949049 3.121279 2.204013 3.517074 2.815661 2.870131 3.525343 2.686163 4.628477 1.100591 2.880205 3.468403 3.326504 3.250146 3.578502 3.880773 4.041151 5.896053 5.919606 3.936618 4.391835 4.141534 3.017549 3.865898 2.253640 3.833157 4.557977 3.852640 5.255371 5.158617 4.942261 0.000000 4.011846 2.625061 4.962573 6.624930 3.582222 4.348452 2.182360 4.581695 2.784826 3.600089 4.110442 4.319361 5.835551 1.103747 4.356595 2.676504 4.286332 5.014303 5.089707 5.657569 5.706442 5.000637 7.586952 4.319603 5.190061 5.409325 2.469734 3.717309 3.276993 4.381027 5.195926 3.966419 6.218388 6.532865 6.154016 1.790847 0.000000 4.059540 2.795153 3.204476 6.240068 2.909790 3.771406 2.211298 4.595539 3.532147 4.171375 2.799060 3.515231 5.051334 1.102523 3.055679 2.765842 2.673906 4.501275 3.802373 5.031255 4.747047 5.083573 7.132790 3.840440 5.242546 5.410797 3.731171 4.361646 3.869167 5.188483 3.900620 2.652235 5.559019 5.842331 5.072761 1.785445 1.771257 0.000000 6.740436 7.102988 5.842273 2.521130 4.230576 2.822611 4.673022 2.655490 4.511507 3.196151 5.056053 2.189235 3.521176 4.656183 3.448172 6.205356 4.736897 1.093041 3.898354 2.148306 3.431730 8.220395 3.986846 4.903102 3.651761 2.039238 5.179252 5.161981 2.757114 3.706251 5.493956 6.009884 4.382822 3.117250 4.121677 3.763068 5.427834 5.207478 0.000000 7.328550 6.646669 2.453726 4.659961 4.937372 4.725188 5.436716 6.003419 6.573012 6.346149 4.165435 3.444053 5.236369 4.638367 2.153664 6.384264 2.644307 3.901377 1.095452 3.429135 2.179804 8.452541 4.981796 5.946831 6.861621 6.235577 7.101614 7.379705 5.783152 7.377931 4.642372 4.662861 6.209112 5.581625 4.701455 4.217162 5.494941 4.025695 4.993554 0.000000 8.878399 8.296411 4.876867 2.791915 6.268401 5.502434 6.643973 6.344470 7.329963 6.616470 6.014599 3.965090 6.054376 5.758490 3.452064 7.911526 4.663048 3.463407 2.170937 2.198699 1.093469 10.173562 2.596006 7.293753 7.365800 6.174977 7.778589 8.236700 5.814576 7.437388 6.512786 6.709207 7.149084 5.963953 5.802566 4.911905 6.493558 5.540435 4.338051 2.516551 0.000000 2.058919 3.778409 7.197921 10.761771 4.687049 6.012665 4.501914 6.167209 4.791278 6.104441 5.103811 7.248154 6.419929 5.780190 7.470150 3.322726 6.572671 8.439961 8.808572 9.640441 9.818263 1.099209 12.045958 3.906716 5.602220 7.219438 5.136677 4.067578 6.912554 6.540233 5.211964 4.614896 5.776944 7.392345 6.719650 6.673757 5.930633 5.987158 8.604337 9.143835 10.833539 0.000000 2.132077 2.697242 7.224398 10.651606 4.919232 6.328810 4.154733 6.415646 4.423954 5.931619 5.379013 7.342736 7.120223 5.109918 7.492280 2.734920 6.654829 8.463799 8.717096 9.559182 9.686608 1.103052 11.863140 4.473698 6.086967 7.506162 4.389820 3.959538 6.563412 6.358484 5.827703 4.733939 6.698730 8.089721 7.451826 6.102509 4.940334 5.351795 8.669180 9.014282 10.643971 1.817111 0.000000 2.132402 2.692444 6.122848 10.498825 4.485452 6.018908 4.170310 6.516248 4.965562 6.366754 4.452653 6.962527 6.579437 5.092735 6.851938 2.733442 5.750000 8.247800 8.063694 9.272191 9.202976 1.103015 11.653941 4.053141 6.229654 7.611585 5.221696 4.614177 6.942367 7.022162 4.716889 3.639422 6.181936 7.644825 6.658827 6.114378 5.210979 5.006626 8.625647 8.211867 10.135404 1.816858 1.795448 0.000000 10.063285 9.479344 7.006201 2.133705 7.560966 6.591389 7.663016 6.924414 7.922305 6.928676 7.718267 5.152572 7.314117 6.724480 5.193653 9.065343 6.571968 4.096402 4.222657 2.780298 2.878492 11.432572 1.106653 8.556328 8.008717 6.511333 8.190979 8.885632 5.965945 7.468724 8.320177 8.440990 8.375498 7.003591 7.368933 5.686893 7.235097 6.824553 4.490921 4.778380 2.390123 12.093167 11.757571 11.571369 0.000000 10.798851 10.540509 8.179358 2.049157 8.220337 6.993255 8.460622 7.075240 8.476830 7.240743 8.571429 5.724973 7.511437 7.768501 6.110487 9.957136 7.580851 4.422325 5.357245 3.327920 3.962746 12.236290 1.099511 9.096206 8.086802 6.404415 8.824142 9.334450 6.384242 7.592694 9.052524 9.426144 8.527028 6.951382 7.695131 6.687048 8.325549 8.028518 4.440502 6.076272 3.690197 12.780879 12.596565 12.487668 1.804977 0.000000 10.433969 10.151625 7.008749 2.133842 7.709013 6.558063 8.166949 7.027045 8.494838 7.415321 7.754596 5.153062 6.894213 7.469783 5.198333 9.596442 6.590225 4.094573 4.226805 2.780656 2.880044 11.833128 1.106667 8.621290 8.025332 6.482717 8.971185 9.338762 6.622409 7.989232 8.131298 8.609780 7.976318 6.417678 6.827366 6.473795 8.178136 7.504643 4.485946 4.786128 2.392372 12.383651 12.306152 11.944801 1.810217 1.804973 0.000000 0.4897928 0.1682237 0.1520651 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 266 267 267 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15479 LenP2D= 49366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.76D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 270 270 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1037.49616353319 -1037.51523160158 -0.019068068385 -1037.81885266083 -0.303621059250 -1037.74216045164 0.076692209188 -1037.94798212585 -0.205821674210 -1037.96219783755 -0.014215711705 -1037.96314130781 -0.000943470258 -1037.96339426836 -0.000252960552 -1037.96340722579 -0.000012957429 -1037.96342833409 -0.000021108295 -1037.96343000999 -0.000001675905 -1037.96342925420 0.000000755791 -1037.96343180355 -0.000002549347 -1037.96343189039 -0.000000086838 -1037.96343189458 -0.000000004192 -1037.96343189468 -0.000000000098 -1037.96343189473 -0.000000000057 -1037.96343189483 -0.000000000095 -1037.96343189 18 1.033997194675e+03 -6.602244479621e+03 2.439843721997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. -7.32826129e-01 1.55081814e+00 4.09998586e-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 8 8 8 8 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 -0.006264999 0.011380538 0.014034386 0.019670451 -0.041039534 -0.054292337 -0.004671798 -0.076969576 -0.010364669 -0.006118749 0.010074400 -0.000344250 0.008398297 0.007316845 0.012434961 0.001506764 0.004034411 0.004082470 0.009932391 -0.004725898 -0.007124671 -0.004115150 0.003919816 0.002171684 0.005832823 0.008629510 -0.001250659 -0.003925703 0.006878335 -0.004955742 0.013331101 0.000089920 0.006415059 0.006110451 0.007526752 0.000374159 -0.000601461 -0.003635160 0.004583761 -0.007888924 -0.002853729 -0.007099626 0.000672715 -0.005276044 0.001554517 -0.026079785 0.034075990 0.043078011 0.004275976 0.057885457 0.008558677 0.001442068 -0.004623240 0.000558356 -0.000927858 -0.010704685 -0.001402744 0.005551299 0.010521630 0.004419150 -0.002838137 -0.003048129 -0.001564401 0.002868833 0.002162368 0.004003861 -0.001334021 0.012961239 0.001932505 -0.008715279 -0.002258654 -0.007278823 0.001480637 -0.001697574 -0.000041542 0.001898608 -0.000158583 0.001328514 -0.000336998 -0.001732056 -0.001367722 -0.002839868 -0.000984351 0.000836018 0.000661908 0.000520330 0.001082977 0.000809198 0.000291205 0.000237878 -0.002501470 0.000390739 -0.002034294 -0.004134122 -0.000156700 -0.000004328 0.007299685 0.003229441 0.002479974 -0.004905687 0.003605626 0.000087988 -0.001181098 -0.004834609 0.001452615 -0.002016051 0.000627329 -0.000537815 0.003910084 0.002187821 -0.002314982 0.000257780 -0.003045091 0.000526508 -0.002755090 0.000938503 -0.001374471 0.001914982 0.001022463 0.000703455 -0.005708086 -0.002338912 -0.002784044 0.006878320 -0.000815284 0.001668559 0.005895100 -0.000132919 -0.003817854 0.004319446 -0.005389158 -0.000269720 -0.002404423 -0.004477326 -0.007140908 -0.006794063 -0.003167959 -0.003205196 -0.005860100 -0.006205497 0.001964754 0.076969576 0.012277085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.97910404935 -1037.97916527966 -0.000061230309 -1037.97915347453 0.000011805128 -1037.97916703369 -0.000013559162 -1037.97916727215 -0.000000238454 -1037.97916733363 -0.000000061484 -1037.97916733590 -0.000000002266 -1037.97916733615 -0.000000000251 -1037.97916733618 -0.000000000029 -1037.97916733618 -0.000000000002 -1037.97916734 10 1.032846995548e+03 -6.542463381030e+03 2.410669238784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -18.806113 -18.805786 -18.758734 -18.737050 -10.022124 -9.978039 -9.975546 -9.960396 -9.950841 -9.929436 -9.926494 -9.926223 -9.914330 -9.912787 -9.911676 -9.908878 -9.907177 -9.898148 -9.897642 -9.896839 -9.894675 -9.890267 -9.875789 -1.006296 -0.981307 -0.931914 -0.927616 -0.799592 -0.772405 -0.729571 -0.714630 -0.695965 -0.678434 -0.666121 -0.653451 -0.642635 -0.611734 -0.603261 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1.787394 22.325521 22.444891 22.503432 22.508223 22.521019 22.565281 22.574343 22.612205 22.618201 22.642526 22.657814 22.682620 22.694466 22.714920 22.722487 22.731505 22.742226 22.763109 22.807013 41.518342 41.548932 41.565562 41.581466 29.115877 29.116326 29.116582 29.117019 15.955537 15.956082 15.955286 15.958225 15.958456 15.958083 15.953659 15.958338 15.953900 15.953638 15.957531 15.951820 15.952251 15.954362 15.956991 15.956747 15.957305 15.955593 15.955363 2.484042 2.544244 2.603108 2.824914 1.432150 1.436747 1.465590 1.469694 1.601018 1.604071 1.581769 1.576352 1.597058 1.396761 1.452943 1.430934 1.647796 1.527220 1.463675 1.343359 1.677528 1.739338 1.330367 1.214666 1.304848 1.134636 1.172794 1.318200 1.219829 1.670145 1.115603 1.321563 1.453509 1.330271 1.555745 1.259690 1.295586 1.369321 1.456354 1.293387 1.277671 1.306945 1.197175 1.374942 1.375101 1.310525 1.539548 1.422679 1.829747 1.529364 1.595009 1.465658 1.636797 1.468014 1.731302 1.542626 1.479655 2.282698 1.312180 2.311071 1.772180 2.320812 1.827298 2.304262 1.447413 1.821073 1.910953 1.862291 1.289504 1.163650 1.189986 1.184095 1.484364 1.337111 1.325386 1.241575 1.285892 1.131199 1.275405 1.265484 1.436070 1.330577 1.221394 1.348925 1.395245 1.554953 1.440972 1.185000 1.280978 1.193737 1.149855 1.454612 1.433827 1.450378 1.610959 1.259145 1.447560 1.618939 1.242562 1.505838 1.382861 1.454791 1.694928 1.193280 1.491236 1.489729 1.752309 1.399350 1.251579 1.599304 1.767273 1.547679 1.454459 1.558673 1.820913 1.999646 1.627701 1.669101 1.916002 1.583422 1.532986 1.797360 1.848699 1.565513 1.859975 1.702839 1.771268 1.861089 1.975853 2.322526 2.165459 1.760219 1.871110 2.378927 1.922233 2.142394 1.845564 1.794156 1.841075 2.235618 2.045068 2.158064 1.887655 2.382903 2.029246 2.166839 1.975662 2.335915 2.307595 2.274719 2.668556 2.089295 2.087132 2.154418 2.114100 1.912553 1.977464 2.194940 1.982836 2.517084 2.466308 2.662679 2.230070 2.168241 2.205179 2.245080 2.353219 2.320141 2.453761 2.543203 2.401313 2.499977 2.358063 2.669984 2.102266 2.570678 2.534351 2.662841 2.505061 2.813115 2.736094 2.560254 2.822158 2.619088 2.773125 2.703717 2.687598 2.888259 2.854666 2.820663 2.906186 2.908287 2.850347 2.852584 2.997117 2.511668 2.685850 2.855806 2.721991 2.777500 2.746973 2.886913 2.779308 2.878396 2.807990 2.722069 2.797584 2.858198 2.748616 2.733046 2.805683 2.916020 2.772934 2.946041 2.813498 2.732043 2.854936 2.978128 2.981235 3.009700 3.067691 2.904291 2.943922 3.453018 3.219984 3.041466 3.043687 3.105040 5.091159 5.241543 5.397459 5.373377 57.410189 57.406350 57.390563 57.392033 57.413256 57.408418 57.406112 57.406432 57.404194 57.404058 57.397095 57.398249 57.380450 57.392755 57.396370 57.403226 57.401819 57.400689 57.388996 105.848180 105.841381 105.839796 105.841267 1.032846995548D+03 PT5983.100S 2018-03-15T12:30:55.000+01:00 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 O O O O 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 -0.280671 -0.177152 -0.191367 -0.253016 -0.170728 0.207809 0.251249 -0.502832 -0.478716 -0.425995 -0.640139 0.449932 -0.797032 -0.797245 0.100210 0.116390 -0.017701 -0.566986 -0.388445 0.304979 -0.397992 -0.504686 -0.538070 0.254908 0.212346 0.201014 0.210747 0.230202 0.228699 0.201171 0.257905 0.265815 0.224922 0.229447 0.238589 0.243103 0.236510 0.252109 0.267668 0.280920 0.253833 0.228779 0.238803 0.240085 0.227246 0.246315 0.227065 0.00000 -9.97804 -9.97555 -9.96040 -9.95084 -9.92944 -9.92649 -9.92622 -9.91433 -9.91279 -9.91168 -9.90888 -9.90718 -9.89815 -9.89764 -9.89684 -9.89467 -9.89027 -9.87579 -1.00630 -0.98131 -0.93191 -0.92762 -0.79959 -0.77241 -0.72957 -0.71463 -0.69596 -0.67843 -0.66612 -0.65345 -0.64264 -0.61173 -0.60326 -0.57342 -0.55843 -0.55259 -0.53262 -0.50803 -0.49074 -0.48016 -0.46444 -0.45005 -0.44580 -0.42987 -0.42330 -0.42019 -0.41596 -0.41097 -0.40220 -0.39581 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0.53238 0.54115 0.56579 0.57282 0.57521 0.59210 0.59359 0.60146 0.61677 0.62498 0.63045 0.64140 0.66785 0.68674 0.69560 0.70995 0.72327 0.74952 0.76545 0.76964 0.78848 0.80266 0.81006 0.82832 0.83360 0.84257 0.84291 0.85139 0.87565 0.87657 0.88507 0.89139 0.90818 0.92562 0.93608 0.94795 0.95932 0.97884 0.99613 1.00661 1.01829 1.02607 1.03762 1.04281 1.05038 1.05593 1.07384 1.07800 1.08260 1.09607 1.10566 1.11310 1.12247 1.14441 1.15650 1.16586 1.17337 1.17477 1.18649 1.20051 1.21303 1.22751 1.25594 1.26916 1.28099 1.29715 1.32109 1.34286 1.38274 1.41209 1.43066 1.46766 1.47565 1.51570 1.53547 1.69959 1.73626 1.77141 1.78739 22.32552 22.44489 22.50343 22.50822 22.52102 22.56528 22.57434 22.61220 22.61820 22.64253 22.65781 22.68262 22.69447 22.71492 22.72249 22.73150 22.74223 22.76311 22.80701 41.51834 41.54893 41.56556 41.58147 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13240 0.85928 0.94927 0.89823 1.00091 1.23675 1.17752 0.19863 0.45512 0.37783 1.13253 0.85914 0.97648 0.85376 1.26695 1.02295 1.08783 0.39257 0.31777 0.30449 1.13253 0.85915 0.97435 0.86672 1.31970 1.05324 0.99431 0.44375 0.22275 0.36181 1.13233 0.85935 0.94599 0.90105 0.99740 1.16979 1.26130 0.17822 0.38004 0.43672 1.17434 0.81395 0.71125 0.67871 0.88543 0.86037 0.86130 0.09168 0.00528 0.07515 1.17435 0.81384 0.71525 0.58766 0.85102 0.87027 0.85467 0.03324 -0.01554 -0.06342 1.17438 0.81379 0.72116 0.57854 0.82940 0.86943 0.87285 -0.01527 -0.03695 -0.02991 1.17429 0.81413 0.71995 0.66713 0.91953 0.86117 0.87954 0.20691 0.12245 0.11962 1.17430 0.81413 0.72100 0.66733 0.88972 0.83546 0.92906 0.13224 0.08387 0.21984 1.17426 0.81420 0.72001 0.64392 0.88092 0.90884 0.87593 0.11137 0.18282 0.11101 1.17423 0.81402 0.71933 0.69702 0.88900 0.88062 0.92194 0.19369 0.09052 0.24453 1.17443 0.81361 0.75357 0.45339 0.89397 0.91194 0.76177 -0.08187 -0.23613 0.11678 1.17427 0.81416 0.72318 0.73292 0.92331 0.92930 0.84733 0.23707 0.24937 0.13937 1.17421 0.81424 0.72011 0.73639 0.91555 0.92371 0.88237 0.18954 0.22514 0.18410 1.17429 0.81375 0.74407 0.49104 0.89790 0.90581 0.82561 0.00268 -0.18097 0.20207 1.17469 0.81369 0.80231 0.30555 0.88900 0.75801 0.76974 0.07438 0.15855 0.11062 1.17462 0.81369 0.78738 0.38186 0.91353 0.86172 0.68447 0.16247 0.04841 0.18395 1.17427 0.81393 0.74250 0.58362 0.89239 0.94481 0.81439 0.10698 0.24465 0.24774 1.17440 0.81392 0.75329 0.59061 0.89373 0.96097 0.74944 0.07329 0.17894 0.19856 1.17449 0.81387 0.77739 0.34178 0.82395 0.88977 0.80626 -0.03993 -0.06620 0.16755 1.17430 0.81407 0.74261 0.56381 0.92710 0.89413 0.82299 0.14194 0.03888 0.26293 1.17437 0.81431 0.75124 0.67222 0.69170 0.95679 0.98001 0.07155 0.18928 0.20091 1.17435 0.81431 0.74892 0.68910 0.75814 0.94791 0.92881 0.10016 0.20415 0.16949 0.51394 0.23836 0.51316 0.28303 0.51737 0.27890 0.51418 0.27549 0.51269 0.26182 0.51504 0.25663 0.51379 0.28568 0.50784 0.23626 0.50842 0.22471 0.51134 0.27047 0.51052 0.26427 0.51330 0.24950 0.51347 0.25259 0.50977 0.25673 0.51171 0.23869 0.51363 0.22153 0.50947 0.20753 0.51495 0.23703 0.51329 0.25679 0.50997 0.24867 0.50978 0.24651 0.51143 0.26246 0.51270 0.23957 0.51142 0.26275 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 O O O O 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 -0.285947 -0.214469 -0.228312 -0.262200 -0.157473 0.178660 0.222573 -0.484714 -0.466948 -0.423280 -0.624917 0.438547 -0.770271 -0.765370 0.123742 0.143446 -0.012102 -0.565286 -0.387140 0.311076 -0.382763 -0.502379 -0.535339 0.247699 0.203807 0.203735 0.210326 0.225495 0.228324 0.200533 0.255901 0.266866 0.218191 0.225207 0.237198 0.233943 0.233500 0.249605 0.264844 0.283005 0.248028 0.229922 0.241356 0.243713 0.226107 0.247729 0.225832 0.00000 -7.11059417e-01 1.62489275e+00 4.59622636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8073 4.1301 1.1682 4.6571 -103.7175 -151.1490 -137.9075 6.5870 15.0553 -1.2719 27.2071 -20.2243 -6.9828 6.5870 15.0553 -1.2719 -78.7550 49.6309 10.0454 -5.1558 -12.8907 -10.5526 -21.3305 1.6277 -3.1020 -17.7696 -5122.0481 -2115.7808 -1153.4142 56.0337 358.9837 37.8291 36.0464 2.3747 -15.7387 -1458.8346 -1353.0058 -508.6383 -51.0393 2.4117 29.7915 0 -1037.9791673 6.447E-9 1.728E-4 20.2278376,-15.0362881,-5.1915495,4.8972904,11.1932612,-0.9456035 C01 [X(C19H24O4)] -0.7110594 1.6248928 0.4596226 @ -0.000339009 0.000042206 -0.000156615 0.000050923 -0.000107707 -0.000225914 0.000169542 -0.000238225 -0.000572567 -0.000040229 0.000021804 -0.000020446 0.000043245 0.000019927 0.000068748 0.000013852 0.000020306 -0.000068509 0.000145656 -0.000059266 -0.000062419 -0.000016221 -0.000009797 -0.000013797 -0.000039059 0.000059374 0.000005921 0.000022064 -0.000017552 0.000017210 0.000217387 -0.000009475 -0.000424334 0.000094287 0.000091974 -0.000042745 -0.000039156 0.000018987 0.000063686 -0.000019520 0.000054988 -0.000002883 0.000155271 -0.000067119 -0.000389288 0.000139689 0.000122494 0.000473731 -0.000524064 0.000088475 0.001557022 -0.000031482 0.000067262 0.000068785 0.000015387 -0.000012634 -0.000050581 -0.000016203 0.000021304 0.000012328 -0.000049601 0.000016453 -0.000003898 0.000215011 -0.000066547 -0.000010981 0.000101254 -0.000020772 0.000022206 -0.000046912 -0.000016408 -0.000069739 -0.000021243 -0.000022907 -0.000007045 -0.000038493 0.000032592 -0.000007818 0.000009953 -0.000021476 -0.000021741 0.000019532 0.000000115 0.000000802 -0.000019779 0.000002858 -0.000013781 0.000003069 0.000001178 -0.000017865 -0.000097495 -0.000010219 -0.000088643 0.000074070 0.000026326 0.000037129 0.000033894 0.000017207 0.000010270 -0.000017273 0.000014478 -0.000003293 -0.000016461 -0.000013855 0.000010916 -0.000028793 0.000005269 -0.000016142 0.000018676 -0.000012884 -0.000012451 -0.000000906 -0.000023307 -0.000044236 0.000002757 0.000026118 0.000016091 0.000012983 -0.000011825 0.000014849 -0.000055384 -0.000005719 0.000001153 -0.000033200 0.000010544 0.000000215 -0.000012756 0.000021033 -0.000024598 -0.000036133 -0.000024878 0.000000364 -0.000002381 -0.000015946 -0.000039048 0.000010382 0.000007226 0.000002066 -0.000027131 -0.000021978 0.000027887 292.2008999999998 AuxInfo=1/0/N:13,14,23,22,10,21,19,8,9,18,11,20,15,12,17,5,16,6,7,3,2,4,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:47OO1O1OCCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s12;s1s2s7;s3s11s15;s12;s15;s4s18;s19s20;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000271766 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:13,14,23,22,10,21,19,8,9,18,11,20,15,12,17,5,16,6,7,3,2,4,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:47OO1O1OCCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s12;s1s2s7;s3s11s15;s12;s15;s4s18;s19s20;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5706.inp" -scrdir="/scratch/" chk=000271766-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271766 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.001532 0.000174 0.081697 0.020877 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.491618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.9679484531 278 648 278 85 85 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 47 47 47 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 0 292.2008999999998 AuxInfo=1/0/N:13,14,23,22,10,21,19,8,9,18,11,20,15,12,17,5,16,6,7,3,2,4,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:47OO1O1OCCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s12;s1s2s7;s3s11s15;s12;s15;s4s18;s19s20;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318519 0.000000 5.639674 5.097233 0.000000 8.797803 8.672152 6.453524 0.000000 2.848379 3.593666 3.761348 6.181289 0.000000 4.245627 5.024842 4.257738 4.948068 1.571787 0.000000 2.444200 2.501771 4.416236 6.504822 1.584740 2.664330 0.000000 4.478667 5.467250 5.735295 5.125256 2.544813 1.556593 3.012841 0.000000 2.945686 3.465792 5.869188 6.589323 2.573660 3.043804 1.568996 2.525531 0.000000 4.297165 4.867609 6.144513 5.396118 2.987489 2.593985 2.579236 1.540777 1.542693 0.000000 3.489053 3.777386 2.427866 6.582238 1.548190 2.571124 2.605405 3.928432 3.968791 4.435896 0.000000 5.351883 5.552061 3.712169 3.688137 2.569455 1.541080 3.317956 2.598790 3.887451 3.250381 2.976842 0.000000 4.990268 6.136022 4.645081 5.535262 2.551899 1.564937 3.994341 2.509864 4.381220 3.917234 3.057183 2.488970 0.000000 3.755695 2.787743 4.056134 5.948440 2.644747 3.364236 1.548966 3.848356 2.555203 3.181943 3.124126 3.296048 4.818580 0.000000 5.602549 5.414602 2.412430 4.216892 2.943811 2.573654 3.663327 3.898572 4.675582 4.393325 2.590977 1.434337 3.265843 3.305445 0.000000 1.404302 1.251570 4.881796 8.011895 2.531253 3.963289 1.544765 4.334839 2.501698 3.891564 3.070378 4.725082 5.034544 2.487538 4.822966 0.000000 4.863010 4.624349 1.270306 5.704775 2.608371 2.992772 3.411709 4.465413 4.763800 4.933395 1.529710 2.556832 3.523096 3.252078 1.488623 4.146903 0.000000 6.519538 6.664091 4.851372 2.373804 3.842619 2.578373 4.355937 2.988865 4.561229 3.512260 4.383389 1.407884 3.346820 4.144498 2.439133 5.860293 3.822270 0.000000 6.920361 6.444020 2.831371 3.739256 4.341089 3.874851 4.874835 5.051962 5.838858 5.433884 3.878114 2.468491 4.468176 4.172465 1.417643 6.018560 2.492413 2.806553 0.000000 7.677818 7.517151 5.066056 1.398527 4.994178 3.884141 5.412254 4.397293 5.748564 4.756057 5.244487 2.462504 4.535434 4.859795 2.822404 6.872828 4.309440 1.417773 2.423603 0.000000 7.866616 7.433645 4.235828 2.493458 5.211333 4.409416 5.646566 5.277783 6.319546 5.608653 5.054085 2.871659 5.011757 4.887963 2.465190 6.955903 3.801396 2.464764 1.404472 1.419267 0.000000 1.481702 2.711195 6.541205 10.242508 4.245481 5.689634 3.812115 5.937845 4.285794 5.709333 4.592038 6.770500 6.312502 4.928892 6.885807 2.441981 5.966269 7.973652 8.164124 9.095045 9.193100 0.000000 10.055676 9.724630 7.124424 1.467654 7.434456 6.288871 7.714865 6.570345 7.899754 6.774055 7.657636 4.915617 6.831555 6.972143 5.138136 9.178176 6.586271 3.723866 4.294504 2.456088 2.892026 11.470674 0.000000 2.344139 3.802180 4.564476 7.049430 1.107850 2.150566 2.151513 2.753230 2.765795 3.329897 2.154860 3.477832 2.647019 3.528940 3.952197 2.616793 3.498000 4.679334 5.367124 5.923176 6.224524 3.688904 8.359024 0.000000 4.185197 5.613384 6.293210 6.156422 2.789744 2.161732 3.360742 1.109872 2.745139 2.164561 4.210290 3.513458 2.621046 4.513728 4.714387 4.394811 5.041739 4.023104 5.962910 5.440591 6.287989 5.558984 7.610538 2.535323 0.000000 5.578737 6.528911 6.325193 4.552501 3.517368 2.200782 4.046483 1.106024 3.496625 2.194952 4.757794 2.819623 2.771254 4.680326 4.241086 5.422728 5.071206 2.712472 5.202832 4.068828 5.160824 7.031639 6.019750 3.759401 1.767581 0.000000 3.400928 3.407357 6.485803 7.051340 3.532876 4.060586 2.194196 3.495196 1.107268 2.192284 4.784918 4.691790 5.460679 2.698689 5.382266 2.774377 5.475498 5.238718 6.415594 6.295222 6.837183 4.522591 8.285275 3.774361 3.758622 4.354773 0.000000 2.515634 3.720484 6.437651 7.419292 2.845129 3.410285 2.194693 2.767163 1.107007 2.170373 4.275311 4.562344 4.461694 3.496715 5.390546 2.639408 5.329696 5.302024 6.655474 6.585121 7.192511 3.774824 8.783287 2.582257 2.521507 3.760138 1.784722 0.000000 4.984252 5.093845 5.944701 4.605718 3.394389 2.884907 2.867182 2.189095 2.194491 1.106316 4.634538 2.977117 4.326464 2.891902 4.039606 4.296198 4.797211 2.978795 4.856557 4.024417 4.875102 6.389815 5.908390 4.016289 3.091131 2.553643 2.531110 3.096474 0.000000 4.919191 5.622774 7.250530 5.891292 3.995011 3.541601 3.531408 2.179546 2.174534 1.107120 5.489494 4.228551 4.683338 4.148451 5.447100 4.668271 6.034235 4.264178 6.430880 5.472741 6.466491 6.242387 7.271114 4.155309 2.495430 2.505765 2.515836 2.485298 1.774508 0.000000 3.922109 4.616970 2.804933 7.068410 2.184477 2.927489 3.519554 4.312949 4.727977 5.104904 1.108809 3.493875 2.813121 4.212592 3.158450 3.854239 2.126153 4.869295 4.398117 5.748984 5.566891 4.901564 8.148121 2.362014 4.409008 5.056828 5.638969 4.842582 5.421999 6.100183 0.000000 3.131653 3.066053 2.585800 7.468495 2.214404 3.541589 2.730398 4.746886 4.226624 5.010235 1.106202 3.941350 4.105157 3.168036 3.414701 2.638926 2.137647 5.326223 4.562314 6.119630 5.813624 3.976083 8.488169 2.625670 4.955902 5.669357 4.877042 4.489740 5.216160 6.040153 1.760109 0.000000 4.619868 6.141729 5.299243 6.555702 2.748174 2.208379 4.170304 2.768301 4.424574 4.159179 3.376274 3.466064 1.106545 5.274725 4.218865 4.971240 4.215505 4.345151 5.494539 5.598319 6.098539 5.841959 7.887984 2.372251 2.410506 3.165262 5.531774 4.227633 4.804019 4.800479 2.965476 4.277724 0.000000 5.969057 7.103643 5.411099 5.076636 3.516749 2.201463 4.824550 2.707319 4.989093 4.204076 4.083900 2.768998 1.105530 5.535704 3.732367 5.991357 4.313169 3.159246 4.717892 4.291377 4.972147 7.320549 6.378899 3.647159 2.890017 2.504982 6.039006 5.100800 4.532738 4.818381 3.860268 5.158572 1.791892 0.000000 5.346622 6.314222 3.970720 5.761078 2.875405 2.233018 4.413596 3.499785 5.109760 4.793560 2.779494 2.704598 1.103247 5.079040 2.990255 5.327235 3.030232 3.691506 4.100804 4.642587 4.824668 6.572202 6.917941 3.079063 3.676205 3.773835 6.159837 5.250103 5.078885 5.654318 2.293301 3.828942 1.793059 1.779744 0.000000 4.617829 3.881588 4.219052 4.894236 2.949048 3.121278 2.204012 3.517073 2.815661 2.870131 3.525343 2.686163 4.628477 1.100591 2.880205 3.468403 3.326504 3.250146 3.578502 3.880774 4.041151 5.896052 5.919607 3.936617 4.391834 4.141533 3.017548 3.865897 2.253640 3.833157 4.557977 3.852640 5.255371 5.158617 4.942261 0.000000 4.011846 2.625061 4.962574 6.624930 3.582222 4.348452 2.182360 4.581695 2.784826 3.600089 4.110442 4.319361 5.835551 1.103747 4.356595 2.676504 4.286332 5.014303 5.089707 5.657569 5.706442 5.000637 7.586952 4.319603 5.190061 5.409324 2.469733 3.717308 3.276993 4.381027 5.195926 3.966419 6.218387 6.532865 6.154016 1.790846 0.000000 4.059540 2.795154 3.204477 6.240068 2.909790 3.771405 2.211298 4.595539 3.532147 4.171375 2.799059 3.515231 5.051334 1.102523 3.055678 2.765842 2.673905 4.501274 3.802373 5.031255 4.747046 5.083573 7.132790 3.840440 5.242546 5.410797 3.731171 4.361647 3.869168 5.188483 3.900620 2.652235 5.559019 5.842331 5.072761 1.785445 1.771258 0.000000 6.740437 7.102988 5.842274 2.521130 4.230576 2.822611 4.673023 2.655490 4.511507 3.196150 5.056054 2.189236 3.521176 4.656183 3.448172 6.205357 4.736897 1.093042 3.898355 2.148306 3.431730 8.220395 3.986846 4.903102 3.651761 2.039237 5.179252 5.161981 2.757114 3.706251 5.493955 6.009884 4.382822 3.117251 4.121678 3.763068 5.427834 5.207478 0.000000 7.328551 6.646670 2.453726 4.659961 4.937372 4.725188 5.436716 6.003419 6.573012 6.346148 4.165436 3.444053 5.236369 4.638368 2.153664 6.384264 2.644307 3.901377 1.095452 3.429135 2.179804 8.452541 4.981796 5.946831 6.861622 6.235577 7.101614 7.379705 5.783153 7.377931 4.642372 4.662861 6.209112 5.581625 4.701455 4.217163 5.494942 4.025695 4.993555 0.000000 8.878399 8.296411 4.876867 2.791914 6.268400 5.502433 6.643973 6.344469 7.329962 6.616469 6.014599 3.965090 6.054376 5.758490 3.452064 7.911526 4.663047 3.463407 2.170937 2.198698 1.093469 10.173562 2.596006 7.293752 7.365800 6.174976 7.778588 8.236699 5.814575 7.437388 6.512785 6.709206 7.149084 5.963953 5.802565 4.911905 6.493557 5.540434 4.338051 2.516551 0.000000 2.058918 3.778408 7.197921 10.761770 4.687049 6.012665 4.501913 6.167209 4.791277 6.104441 5.103811 7.248154 6.419928 5.780190 7.470149 3.322725 6.572671 8.439960 8.808572 9.640441 9.818262 1.099210 12.045958 3.906716 5.602219 7.219438 5.136677 4.067578 6.912554 6.540233 5.211964 4.614896 5.776943 7.392344 6.719650 6.673757 5.930633 5.987159 8.604337 9.143835 10.833538 0.000000 2.132077 2.697241 7.224399 10.651606 4.919233 6.328811 4.154732 6.415647 4.423953 5.931619 5.379013 7.342736 7.120223 5.109918 7.492280 2.734920 6.654829 8.463799 8.717096 9.559182 9.686607 1.103051 11.863140 4.473698 6.086967 7.506162 4.389820 3.959538 6.563412 6.358485 5.827703 4.733939 6.698730 8.089722 7.451827 6.102508 4.940334 5.351795 8.669180 9.014283 10.643971 1.817112 0.000000 2.132402 2.692444 6.122848 10.498825 4.485451 6.018908 4.170310 6.516248 4.965561 6.366754 4.452652 6.962527 6.579436 5.092735 6.851937 2.733441 5.750000 8.247799 8.063693 9.272191 9.202975 1.103015 11.653941 4.053141 6.229653 7.611584 5.221695 4.614177 6.942366 7.022162 4.716888 3.639421 6.181936 7.644825 6.658827 6.114377 5.210979 5.006626 8.625647 8.211867 10.135403 1.816858 1.795448 0.000000 10.063285 9.479344 7.006201 2.133706 7.560965 6.591388 7.663016 6.924413 7.922305 6.928675 7.718267 5.152572 7.314117 6.724480 5.193653 9.065343 6.571968 4.096402 4.222657 2.780298 2.878493 11.432572 1.106654 8.556328 8.008717 6.511333 8.190979 8.885631 5.965945 7.468724 8.320177 8.440989 8.375498 7.003591 7.368933 5.686893 7.235096 6.824552 4.490921 4.778380 2.390123 12.093166 11.757570 11.571368 0.000000 10.798852 10.540510 8.179358 2.049157 8.220336 6.993255 8.460622 7.075239 8.476830 7.240743 8.571429 5.724973 7.511436 7.768501 6.110488 9.957136 7.580851 4.422325 5.357246 3.327920 3.962746 12.236290 1.099512 9.096205 8.086802 6.404414 8.824142 9.334450 6.384242 7.592694 9.052523 9.426143 8.527028 6.951382 7.695130 6.687048 8.325548 8.028517 4.440502 6.076272 3.690197 12.780878 12.596565 12.487668 1.804977 0.000000 10.433970 10.151625 7.008749 2.133842 7.709013 6.558062 8.166949 7.027045 8.494838 7.415321 7.754596 5.153062 6.894213 7.469783 5.198333 9.596442 6.590224 4.094574 4.226805 2.780655 2.880044 11.833128 1.106666 8.621290 8.025332 6.482717 8.971185 9.338761 6.622409 7.989232 8.131298 8.609780 7.976318 6.417678 6.827366 6.473795 8.178135 7.504642 4.485946 4.786127 2.392372 12.383651 12.306152 11.944801 1.810218 1.804974 0.000000 C19H24O4 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 0 292.2008999999998 AuxInfo=1/0/N:13,14,23,22,10,21,19,8,9,18,11,20,15,12,17,5,16,6,7,3,2,4,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:47OO1O1OCCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s6;s7;s12;s1s2s7;s3s11s15;s12;s15;s4s18;s19s20;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4897928 0.1682236 0.1520651 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= 17391 NPrTT= 88126 LenC2= 15479 LenP2D= 49366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.76D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 264 266 266 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1037.52041863568 -1037.46610362260 0.054315013077 -1037.78439567053 -0.318292047924 -1037.76489729960 0.019498370933 -1037.94320629955 -0.178308999954 -1037.97750891563 -0.034302616080 -1037.97871422278 -0.001205307149 -1037.97922810296 -0.000513880183 -1037.97925624437 -0.000028141405 -1037.97925829294 -0.000002048575 -1037.97918028686 0.000078006078 -1037.97918333897 -0.000003052106 -1037.97918080004 0.000002538934 -1037.97918398661 -0.000003186572 -1037.97918407906 -0.000000092452 -1037.97918408117 -0.000000002113 -1037.97918408145 -0.000000000280 -1037.97918408148 -0.000000000023 -1037.97918408143 0.000000000052 -1037.97918408 19 1.032846910342e+03 -6.542463258336e+03 2.410669215459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 800000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.61D+02 1.47D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.17D+02 3.13D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.33D-01 5.49D-02. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.48D-04 1.40D-03. 81 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.86D-08 9.20D-06. 6 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.47D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.43D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 653 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.256 -15.809 205.748 -21.933 -5.851 163.283 451.457 -65.919 434.718 -54.116 -28.176 290.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9912.100S 2018-03-15T13:13:06.000+01:00 -18.80611 -18.80578 -18.75874 -18.73705 -10.02213 -9.97804 -9.97554 -9.96039 -9.95084 -9.92944 -9.92649 -9.92623 -9.91433 -9.91279 -9.91168 -9.90887 -9.90717 -9.89815 -9.89764 -9.89684 -9.89468 -9.89027 -9.87579 -1.00630 -0.98131 -0.93192 -0.92762 -0.79959 -0.77241 -0.72957 -0.71463 -0.69596 -0.67843 -0.66612 -0.65345 -0.64263 -0.61173 -0.60326 -0.57342 -0.55843 -0.55259 -0.53262 -0.50803 -0.49074 -0.48016 -0.46444 -0.45006 -0.44580 -0.42987 -0.42329 -0.42019 -0.41596 -0.41097 -0.40220 -0.39581 -0.38888 -0.38603 -0.38485 -0.37335 -0.36979 -0.35948 -0.35520 -0.35337 -0.34939 -0.34632 -0.33984 -0.33739 -0.32735 -0.32296 -0.32161 -0.31440 -0.30873 -0.30195 -0.29674 -0.29346 -0.28646 -0.27841 -0.27160 -0.26715 -0.25879 -0.25575 -0.22934 -0.22088 -0.20336 -0.18818 -0.08407 -0.04632 -0.04472 0.00492 0.03356 0.03605 0.07055 0.07725 0.08330 0.08802 0.09471 0.10180 0.10421 0.10959 0.11423 0.12390 0.12823 0.12864 0.13640 0.13856 0.13969 0.14423 0.14981 0.15451 0.15789 0.16007 0.16428 0.16887 0.17107 0.17375 0.17607 0.17754 0.18173 0.18549 0.19264 0.19441 0.20052 0.20645 0.20811 0.21323 0.21751 0.22313 0.22896 0.23199 0.23784 0.24060 0.24600 0.25271 0.25626 0.26235 0.26589 0.27302 0.28060 0.28672 0.29067 0.29537 0.30483 0.30757 0.31345 0.31559 0.32387 0.33433 0.33695 0.34476 0.35401 0.35922 0.36037 0.36875 0.37803 0.38018 0.38394 0.39578 0.40116 0.40593 0.41047 0.41244 0.42198 0.42941 0.43628 0.44842 0.45552 0.45849 0.46398 0.46997 0.47888 0.49050 0.49455 0.49891 0.50581 0.51693 0.52719 0.53238 0.54115 0.56578 0.57282 0.57521 0.59209 0.59359 0.60147 0.61677 0.62497 0.63046 0.64139 0.66784 0.68674 0.69560 0.70994 0.72328 0.74953 0.76545 0.76964 0.78848 0.80266 0.81006 0.82832 0.83360 0.84257 0.84291 0.85138 0.87566 0.87658 0.88508 0.89138 0.90819 0.92561 0.93608 0.94795 0.95932 0.97883 0.99613 1.00660 1.01829 1.02606 1.03762 1.04281 1.05038 1.05593 1.07384 1.07800 1.08259 1.09607 1.10566 1.11310 1.12247 1.14441 1.15650 1.16585 1.17337 1.17477 1.18649 1.20051 1.21303 1.22752 1.25594 1.26917 1.28098 1.29715 1.32110 1.34286 1.38275 1.41209 1.43066 1.46766 1.47565 1.51570 1.53548 1.69959 1.73626 1.77141 1.78740 22.32552 22.44489 22.50343 22.50822 22.52102 22.56528 22.57434 22.61220 22.61820 22.64253 22.65781 22.68262 22.69447 22.71492 22.72249 22.73151 22.74223 22.76311 22.80702 41.51834 41.54893 41.56556 41.58146 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 O O O O 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 -0.285935 -0.214452 -0.228315 -0.262209 -0.157055 0.178239 0.222428 -0.484686 -0.466980 -0.423185 -0.625067 0.438731 -0.770251 -0.765182 0.123824 0.143348 -0.012124 -0.565324 -0.387148 0.311081 -0.382771 -0.502367 -0.535335 0.247622 0.203833 0.203729 0.210330 0.225508 0.228312 0.200519 0.255931 0.266873 0.218199 0.225213 0.237212 0.233910 0.233469 0.249558 0.264837 0.283015 0.248027 0.229922 0.241356 0.243702 0.226101 0.247728 0.225829 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 O O O O C C C C C C C C C C C C C C C C C C C -0.285935 -0.214452 -0.228315 -0.262209 0.090567 0.178239 0.222428 -0.077124 -0.031142 0.005646 -0.102263 0.438731 -0.089627 -0.048245 0.123824 0.143348 -0.012124 -0.300487 -0.104134 0.311081 -0.134744 0.212613 0.164323 0.00000 7.29126705e-01 -1.60833900e+00 4.88388323e-01 2.79255767e+02 -1.58090951e+01 2.05747642e+02 -2.19334370e+01 -5.85135716e+00 1.63282723e+02 -20.8677 -6.9904 -5.9045 -0.0005 -0.0005 0.0002 28.5976 29.9330 54.5422 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 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