Gaussian 09 GINC-KIMIK2030 CBGUSER 000275530 EM64L-G09RevD.01 20-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 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,11,12,10,8,7,6,17,16,13,20,18,14,9,19,15,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:48O1OCCC3CCCC3CCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s3;s4;s4;s5;s9;s1s13s14;s9;s14;s17;s2s16s18;s18;s20;s20;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;s17;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12089.inp" -scrdir="/scratch/" chk=000275530.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 000275530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 20 20 20 21 21 21 22 22 22 15 19 48 5 6 9 10 5 7 11 12 13 8 23 24 8 25 26 27 28 14 16 29 30 31 32 33 34 35 36 37 15 38 15 17 19 39 18 40 19 20 21 22 41 42 43 44 45 46 47 1.2178 1.3743 0.9896 1.525 1.5533 1.533 1.5446 1.5337 1.5481 1.5408 1.5411 1.3412 1.5346 1.1094 1.1068 1.5279 1.1108 1.1051 1.1069 1.109 1.4011 1.4043 1.0951 1.0994 1.0969 1.0967 1.0948 1.0949 1.0959 1.0962 1.0947 1.4753 1.093 1.4849 1.4098 1.4002 1.0852 1.3912 1.0976 1.4157 1.5146 1.5339 1.5339 1.1216 1.0949 1.0942 1.0987 1.0987 1.0942 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 19 5 5 5 6 6 9 5 5 5 7 7 11 3 3 4 3 3 3 8 8 23 4 4 4 8 8 25 6 6 6 7 7 27 3 3 14 3 3 3 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 5 5 15 9 9 15 1 1 13 9 9 19 14 14 18 17 17 19 2 2 16 18 18 18 21 21 22 20 20 20 42 42 43 20 20 20 45 45 46 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 48 6 9 10 9 10 10 7 11 12 11 12 12 4 13 13 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 15 17 17 13 14 14 19 39 39 18 40 40 19 20 20 16 18 18 21 22 41 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.999 110.0097 113.3559 107.7642 107.7811 111.7284 106.1982 111.0723 108.4342 109.462 109.1912 109.076 109.5869 117.9786 122.0712 119.9229 115.2242 108.7724 108.7255 108.6132 109.3584 105.7256 111.0591 109.8965 110.0239 109.6575 110.3786 105.6873 112.7142 109.6184 109.5353 109.7596 109.4287 105.533 122.0188 119.3294 118.6339 111.8101 111.2412 111.0461 107.277 107.2961 107.9647 111.4911 111.9157 111.2798 106.9544 107.1782 107.7706 111.3509 111.9145 111.3599 107.1478 107.7094 107.1151 124.2572 122.1367 113.6049 121.1611 120.7251 118.1138 121.7116 122.1532 116.131 119.5811 120.4468 119.9716 121.8229 117.8103 120.3667 116.4948 120.7541 122.7511 120.4851 116.7736 122.7412 110.4025 110.4004 108.5558 111.3187 108.0275 108.0336 111.3442 111.297 111.0475 107.9072 107.5104 107.5521 111.0414 111.2914 111.3557 107.5444 107.5151 107.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 48 48 6 6 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 3 3 4 4 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 16 16 3 3 14 14 5 5 38 38 9 9 17 17 9 9 15 15 9 9 39 39 14 14 40 40 17 17 20 20 17 17 17 19 19 19 18 18 18 22 22 22 41 41 41 18 18 18 21 21 21 41 41 41 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 19 19 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 18 4 13 4 13 4 13 8 23 24 8 23 24 8 23 24 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 3 13 3 13 3 13 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 38 15 38 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 15 17 15 17 19 39 19 39 1 14 1 14 1 13 1 13 18 40 18 40 2 18 2 18 19 20 19 20 2 16 2 16 21 22 41 21 22 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 0.0031 -179.9343 -51.5344 130.3706 -172.2823 9.6228 70.4971 -107.5979 35.1996 -86.9925 158.3323 159.2458 37.0538 -77.6214 -84.4479 153.36 38.6849 -9.1956 172.3642 -131.1946 50.3652 108.9368 -69.5034 175.2198 -64.8626 55.4112 -63.8182 56.0995 176.3732 53.4461 173.3638 -66.3625 11.2285 -170.634 -108.7559 69.3815 131.7345 -50.1281 44.351 -77.1634 166.8632 163.8845 42.37 -73.6033 -76.3829 162.1027 46.1293 -62.4045 57.3456 177.9925 176.4435 -63.8064 56.8405 57.0267 176.7768 -62.5763 -57.1363 62.7631 -177.373 64.5786 -175.522 -55.6581 -175.9339 -56.0345 63.8294 -2.3287 178.1005 179.6125 0.0417 17.8723 140.4398 -104.211 140.1497 -97.2827 18.0664 -104.9237 17.6439 132.993 -60.0098 177.5019 62.1336 61.6444 -60.8439 -176.2122 177.6835 55.1952 -60.1731 1.5843 -178.496 -179.9651 -0.0454 178.7883 -0.94 0.2951 -179.4332 174.7884 -5.9456 -5.6082 173.6578 -174.5665 6.1711 5.5118 -173.7507 -0.2362 179.6803 179.686 -0.3976 179.7816 -0.2849 -0.4888 179.4447 0.248 -179.8579 -179.6664 0.2277 179.9469 0.0111 0.0552 -179.8806 -118.148 118.3358 0.0908 61.7393 -61.777 179.9781 57.2679 177.7087 -62.5011 -179.7496 -59.3088 60.4815 -61.2938 59.147 178.9372 62.4948 -177.7326 -57.2836 -60.4889 59.2837 179.7327 -178.941 -59.1684 61.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 15058 LenP2D= 47799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00229 0.00235 0.00255 0.00317 0.00318 0.00467 0.00645 0.00822 0.01100 0.01349 0.01428 0.01490 0.01546 0.01750 0.01993 0.02028 0.02054 0.02066 0.02079 0.02101 0.02400 0.02688 0.02961 0.03873 0.03912 0.04134 0.04362 0.04708 0.04833 0.04883 0.05213 0.05262 0.05328 0.05368 0.05430 0.05490 0.05499 0.05539 0.05554 0.05610 0.05625 0.05643 0.05750 0.05794 0.06718 0.07498 0.07516 0.08020 0.08091 0.08345 0.08611 0.09612 0.11680 0.13130 0.14560 0.14927 0.15859 0.15941 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16024 0.16056 0.16077 0.16161 0.16219 0.16546 0.17920 0.18474 0.18650 0.21206 0.22943 0.23200 0.23760 0.24262 0.24823 0.25001 0.25016 0.25271 0.25514 0.27189 0.27506 0.27910 0.28392 0.28548 0.28729 0.29075 0.29245 0.29409 0.29556 0.30168 0.31448 0.31850 0.32357 0.32696 0.32741 0.32844 0.32924 0.32982 0.33165 0.33919 0.33959 0.34001 0.34023 0.34034 0.34115 0.34156 0.34222 0.34243 0.34253 0.34262 0.34269 0.34277 0.34318 0.34340 0.34384 0.34637 0.35122 0.35560 0.40571 0.41534 0.44211 0.44515 0.45509 0.47414 0.48975 0.49775 0.55593 0.79691 RFO step: Lambda=-2.53424464D-07. 1 2 3 0.00138390 0.00000128 0.00000000 0.00000101 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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2.08199 2.08634 2.08738 2.08680 2.09144 2.08753 2.08457 2.08997 2.78308 2.07118 2.80802 2.68485 2.66835 2.07611 2.65731 2.07140 2.69902 2.88997 2.93495 2.93465 2.09498 2.08871 2.09023 2.08443 2.08431 2.09018 2.08868 1.92958 1.94622 1.97490 1.86825 1.91975 1.91061 1.83954 1.93910 1.91783 1.92054 1.91389 1.88803 1.88338 2.07946 2.11138 2.08959 2.00201 1.89974 1.88436 1.90109 1.90844 1.86328 1.93372 1.93331 1.89409 1.91609 1.93091 1.85414 1.94912 1.90899 1.91169 1.93451 1.90027 1.85688 2.13847 2.09041 2.05254 1.91211 1.95102 1.92799 1.88499 1.88844 1.89774 1.93657 1.95172 1.91622 1.88267 1.88844 1.88631 1.94952 1.95382 1.91114 1.87724 1.89064 1.87902 2.17658 2.11473 1.99187 2.10283 2.09697 2.08325 2.11176 2.13371 2.03745 2.11849 2.09048 2.07421 2.14803 2.04005 2.09511 2.02428 2.10627 2.15263 2.10559 2.05156 2.12604 1.95785 1.95829 1.85349 1.94102 1.87312 1.87376 1.93926 1.91978 1.93419 1.88609 1.89266 1.89043 1.93275 1.91981 1.93932 1.89139 1.89287 1.88634 -0.00612 3.13613 -0.83053 2.39104 -3.00569 0.21587 1.25872 -1.80290 0.36150 -1.77295 2.49387 2.56724 0.43279 -1.58357 -1.70252 2.44622 0.42986 -0.22008 2.98712 -2.40955 0.79764 1.81569 -1.26029 3.10168 -1.09268 1.02298 -1.06954 1.01928 3.13495 0.99454 3.08336 -1.08416 0.28936 -2.93119 -1.83182 1.23081 2.37991 -0.84064 0.68889 -1.44198 2.81212 2.81237 0.68150 -1.34758 -1.42091 2.73140 0.70232 -1.07267 1.03022 3.12387 3.07433 -1.10597 0.98768 1.02152 3.12441 -1.06513 -1.06814 1.03827 3.12076 1.05315 -3.12362 -1.04113 3.12256 -1.05421 1.02828 -0.07679 3.06938 -3.13795 0.00822 0.57540 2.72329 -1.53108 2.70911 -1.42618 0.60264 -1.54386 0.60403 2.63285 -1.14694 3.00294 0.96619 0.99397 -1.13934 3.10710 3.03479 0.90147 -1.13527 0.08176 -3.07791 -3.12409 -0.00057 3.08398 -0.06039 0.00480 -3.13957 3.08742 -0.07851 -0.05847 3.05879 -3.09167 0.07459 0.06785 -3.04907 0.00031 -3.14099 3.12404 -0.01727 3.13334 -0.00895 -0.00551 3.13540 -0.00400 3.13900 3.13730 -0.00289 -3.13404 0.00822 0.00611 -3.13482 -2.04273 2.04060 -0.00157 1.10037 -1.09948 3.14153 0.97542 3.06316 -1.13011 -3.09857 -1.01083 1.07909 -1.05395 1.03379 3.12370 1.12066 -3.07231 -0.98421 -1.08830 1.00191 3.09002 -3.13252 -1.04231 1.04580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.008768 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.317993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 20 20 20 21 21 21 22 22 22 15 19 48 5 6 9 10 5 7 11 12 13 8 23 24 8 25 26 27 28 14 16 29 30 31 32 33 34 35 36 37 15 38 15 17 19 39 18 40 19 20 21 22 41 42 43 44 45 46 47 1.2784 1.4093 0.9899 1.5382 1.5816 1.5393 1.5798 1.5539 1.5607 1.5598 1.5603 1.3698 1.5491 1.1049 1.1078 1.5393 1.1074 1.1068 1.1064 1.1072 1.4202 1.415 1.1048 1.1018 1.1041 1.1046 1.1043 1.1068 1.1047 1.1032 1.106 1.4728 1.0961 1.486 1.4208 1.4121 1.0987 1.4062 1.0962 1.4283 1.5293 1.5531 1.553 1.1085 1.1053 1.1061 1.1031 1.103 1.1061 1.1053 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 19 5 5 5 6 6 9 5 5 5 7 7 11 3 3 4 3 3 3 8 8 23 4 4 4 8 8 25 6 6 6 7 7 27 3 3 14 3 3 3 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 5 5 15 9 9 15 1 1 13 9 9 19 14 14 18 17 17 19 2 2 16 18 18 18 21 21 22 20 20 20 42 42 43 20 20 20 45 45 46 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 48 6 9 10 9 10 10 7 11 12 11 12 12 4 13 13 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 15 17 17 13 14 14 19 39 39 18 40 40 19 20 20 16 18 18 21 22 41 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.5532 111.5188 113.1546 107.0213 110.0048 109.4693 105.3977 111.1089 109.8765 110.0167 109.6473 108.2006 107.9189 119.1472 120.9748 119.7185 114.7112 108.8389 107.9684 108.9147 109.3611 106.7527 110.8056 110.7604 108.518 109.7818 110.6346 106.2383 111.6892 109.3837 109.5249 110.8352 108.8757 106.3835 122.5198 119.7748 117.6022 109.5484 111.7855 110.4627 108.0064 108.2027 108.7354 110.9657 111.8111 109.7918 107.8686 108.1996 108.0833 111.7038 111.9323 109.4994 107.5541 108.3273 107.6719 124.7089 121.1709 114.1198 120.4896 120.1473 119.355 120.9991 122.2543 116.7312 121.3802 119.7764 118.8432 123.0732 116.8879 120.0389 115.9815 120.6759 123.3426 120.6391 117.5472 121.8137 112.1694 112.2169 106.1868 111.2172 107.3254 107.3512 111.113 109.9961 110.8174 108.0679 108.4405 108.3132 110.7366 109.999 111.1152 108.3691 108.4527 108.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 48 48 6 6 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 3 3 4 4 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 16 16 3 3 14 14 5 5 38 38 9 9 17 17 9 9 15 15 9 9 39 39 14 14 40 40 17 17 20 20 17 17 17 19 19 19 18 18 18 22 22 22 41 41 41 18 18 18 21 21 21 41 41 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 19 19 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 16 18 4 13 4 13 4 13 8 23 24 8 23 24 8 23 24 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 3 13 3 13 3 13 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 38 15 38 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 15 17 15 17 19 39 19 39 1 14 1 14 1 13 1 13 18 40 18 40 2 18 2 18 19 20 19 20 2 16 2 16 21 22 41 21 22 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.3728 179.7097 -47.5725 137.03 -172.223 12.3795 72.1233 -103.2742 20.7326 -101.5465 142.9337 147.1285 24.8494 -90.6704 -97.5051 140.2158 24.696 -12.6306 171.1534 -138.0991 45.6849 103.9851 -72.2309 177.7762 -62.5425 58.6782 -61.2197 58.4616 179.6823 57.0559 176.7373 -62.042 16.559 -167.9847 -104.9622 70.4942 136.359 -48.1847 39.4616 -82.6268 161.1194 161.1166 39.0282 -77.2255 -81.4136 156.498 40.2442 -61.4031 59.0791 179.0352 176.2054 -63.3124 56.6437 58.5596 179.0418 -61.0021 -61.2072 59.4708 178.7947 60.3442 -178.9778 -59.6539 178.9186 -60.4034 58.9204 -4.4036 175.8553 -179.7751 0.4838 32.9207 155.9944 -87.7727 155.1588 -81.7676 34.4654 -88.5223 34.5513 150.7842 -65.6708 172.0847 55.4007 56.9877 -65.2568 178.0592 173.9225 51.678 -65.006 4.7083 -176.3328 -178.9979 -0.039 176.6903 -3.4526 0.2906 -179.8524 176.9062 -4.4925 -3.3366 175.2648 -177.1598 4.2578 3.8731 -174.7093 0.0064 -179.9656 178.9771 -0.9949 179.5658 -0.5202 -0.2925 179.6214 -0.21 179.8369 179.7612 -0.1919 -179.6219 0.4616 0.3298 -179.5867 -117.1227 116.8224 -0.1784 62.9278 -63.1271 179.8721 55.8791 175.5027 -64.7564 -177.5244 -57.9008 61.8401 -60.3806 59.2429 178.9838 64.2198 -176.0194 -56.3782 -62.3506 57.4103 177.0514 -179.4786 -59.7177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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AuxInfo=1/0/N:21,22,11,12,10,8,7,6,17,16,13,20,18,14,9,19,15,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:48O1OCCC3CCCC3CCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s3;s4;s4;s5;s9;s1s13s14;s9;s14;s17;s2s16s18;s18;s20;s20;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;s17;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453302 0.000000 4.278698 5.005911 0.000000 4.922827 7.644590 2.666215 0.000000 3.661675 6.299633 1.538183 1.553854 0.000000 5.583479 5.214068 1.581570 3.094939 2.579160 0.000000 6.206391 7.645822 2.895469 1.560694 2.568459 2.555736 0.000000 6.247431 6.729641 2.636190 2.551858 2.839777 1.549099 1.539330 0.000000 3.695231 3.752265 1.539257 4.007753 2.568522 2.556621 4.395127 3.884007 0.000000 5.054066 5.356824 1.579766 3.235489 2.506850 2.581190 3.313125 3.512859 2.481182 0.000000 5.347468 8.528589 3.605794 1.559766 2.548605 4.322027 2.550611 3.892983 4.898224 3.545868 0.000000 5.151662 8.594790 3.854094 1.560335 2.551258 4.074688 2.528174 3.219307 4.971462 4.718809 2.522916 0.000000 2.396420 6.527169 2.532004 2.530029 1.369776 3.747509 3.838633 4.089921 2.872060 3.434536 3.168104 2.982483 0.000000 2.422833 4.218092 2.595499 4.482795 2.929660 3.791966 5.260796 4.909647 1.420185 3.470678 5.242634 5.196047 2.519170 0.000000 1.278391 5.703281 3.003563 3.927764 2.518511 4.318974 5.077256 5.049467 2.523226 3.879616 4.525559 4.387329 1.472804 1.485999 0.000000 4.847202 2.451225 2.556310 5.196356 3.878840 2.985264 5.270996 4.508345 1.414996 3.125603 6.103023 6.206487 4.285710 2.425142 3.798763 0.000000 2.870115 3.686082 3.891728 5.901068 4.348985 4.934634 6.641429 6.164793 2.462167 4.622668 6.630668 6.546794 3.821199 1.420774 2.509334 2.789460 0.000000 4.276249 2.426504 4.439316 6.794204 5.265431 5.212956 7.282824 6.611691 2.901845 5.040306 7.590423 7.552329 5.002270 2.485287 3.824243 2.482000 1.406227 0.000000 5.074122 1.409306 3.866473 6.452198 5.030835 4.349256 6.645638 5.849177 2.465170 4.373485 7.321689 7.363671 5.149668 2.808811 4.294181 1.412084 2.403576 1.428270 0.000000 5.217927 2.920774 5.968244 8.287863 6.747698 6.701907 8.808176 8.102046 4.430864 6.507296 9.052286 8.981824 6.359959 3.879653 5.055745 3.900999 2.551605 1.529328 2.603837 0.000000 6.223034 3.113930 6.699227 9.131283 7.610846 7.484646 9.588923 8.968267 5.226275 6.902649 9.734650 10.002953 7.308350 4.839061 6.042486 4.523516 3.625242 2.558031 3.216012 1.553104 0.000000 6.231775 3.112226 6.735859 9.057775 7.564769 7.170807 9.444325 8.524569 5.230466 7.467538 10.007018 9.626926 7.258700 4.839839 6.031769 4.530516 3.623552 2.558626 3.218521 1.552962 2.563121 0.000000 5.600026 4.713951 2.202420 3.873985 3.162749 1.104879 3.461660 2.174881 2.552736 3.432386 5.225990 4.578911 4.080685 3.695598 4.396081 2.729547 4.641699 4.786860 3.921907 6.199821 7.110308 6.463330 0.000000 6.398017 5.066628 2.193086 3.842253 3.428183 1.107813 3.039350 2.182844 3.039763 2.545335 4.844986 4.984203 4.632180 4.419208 5.122097 3.066012 5.446771 5.505803 4.429101 6.953586 7.544033 7.425210 1.775843 0.000000 6.637234 7.598331 3.010430 2.210711 3.017039 2.776081 1.107371 2.179363 4.538023 2.879262 2.646804 3.469984 4.328555 5.525163 5.475463 5.279217 6.877467 7.420644 6.680053 8.946601 9.561276 9.669655 3.834747 2.875894 0.000000 7.025967 8.689823 3.986576 2.181298 3.491663 3.517023 1.106816 2.189842 5.464990 4.379122 2.918021 2.584907 4.639246 6.274025 5.969384 6.338391 7.660796 8.335549 7.708450 9.855081 10.674947 10.444186 4.321033 3.956768 1.771096 0.000000 7.325412 7.130037 3.540702 3.517454 3.925063 2.182098 2.192086 1.106415 4.717537 4.209716 4.723703 4.107883 5.193227 5.855491 6.114215 5.097803 7.041709 7.337189 6.426698 8.797165 9.611747 9.113383 2.653787 2.366328 2.564820 2.491942 0.000000 6.052677 7.028826 3.113628 2.738975 2.990133 2.184515 2.167540 1.107211 4.144339 4.292608 4.246604 2.857667 4.001964 4.952173 4.951877 4.862517 6.166968 6.703986 6.091486 8.147396 9.171380 8.462885 2.359880 3.051699 3.086899 2.546861 1.772329 0.000000 5.739750 4.716055 2.210033 4.240663 3.473623 2.818865 4.063319 3.988349 2.677046 1.104806 4.607963 5.702362 4.366575 3.833552 4.574559 2.779723 4.753397 4.858050 3.963886 6.255365 6.483570 7.162982 3.524611 2.394284 3.525391 5.114764 4.485170 4.838892 0.000000 5.802871 6.340888 2.236443 2.944032 2.787623 2.829075 2.754186 3.313368 3.468180 1.101822 3.028566 4.498647 3.895667 4.449012 4.645731 4.116983 5.673649 6.129104 5.419318 7.604428 7.991493 8.533773 3.864309 2.693733 2.045031 3.708486 3.891045 4.221714 1.785273 0.000000 4.566449 5.609411 2.221307 3.592970 2.736536 3.548648 4.050648 4.437492 2.733303 1.104087 3.568097 5.024989 3.270856 3.311996 3.548184 3.511816 4.385743 4.948056 4.540315 6.339039 6.645667 7.477372 4.305552 3.623810 3.651894 5.075908 5.225674 5.106539 1.789326 1.792903 0.000000 4.807670 8.831555 4.081724 2.210455 2.814835 5.035590 3.521267 4.731722 5.142533 4.098957 1.104644 2.756849 2.925222 5.186621 4.214936 6.451193 6.508558 7.608009 7.544675 8.998945 9.705020 10.024423 5.835436 5.654072 3.716379 3.877058 5.652466 4.927117 5.195256 3.794249 3.856289 0.000000 5.578020 8.169508 3.459851 2.220911 2.808692 4.283661 2.842913 4.126632 4.732127 2.925930 1.104344 3.507506 3.531368 5.198426 4.693195 5.812631 6.539810 7.387463 7.032217 8.842248 9.362511 9.877219 5.278688 4.585977 2.506906 3.392272 4.882287 4.711020 3.923387 2.295485 2.863752 1.785619 0.000000 6.364194 9.491772 4.521771 2.197021 3.511200 4.980292 2.758566 4.254758 5.899727 4.426008 1.106778 2.760419 4.172953 6.308778 5.577545 7.056718 7.708145 8.650228 8.322864 10.125388 10.814190 11.040655 5.909289 5.442330 2.835846 2.700846 4.916962 4.592600 5.426839 3.720018 4.543950 1.791340 1.789780 0.000000 5.280560 8.302889 3.906585 2.220352 2.827593 3.835386 2.789155 2.930956 4.879419 5.048033 3.506934 1.104723 3.264711 5.140880 4.488431 6.012785 6.417101 7.341557 7.124465 8.740300 9.864984 9.218580 4.101571 4.832252 3.863273 2.855452 3.768119 2.223051 5.922184 4.950938 5.486637 3.789525 4.392132 3.777629 0.000000 4.578709 8.882808 4.299996 2.222035 2.816408 4.816425 3.511417 4.186528 5.203517 5.157167 2.786256 1.103155 2.717950 5.128397 4.056462 6.539254 6.409631 7.556060 7.573022 8.912755 9.963871 9.624284 5.247142 5.770013 4.354838 3.640616 5.141219 3.777038 6.194039 5.061505 5.247306 2.561839 3.808181 3.133798 1.781148 0.000000 6.187600 9.560171 4.726929 2.193163 3.510062 4.781802 2.750465 3.668128 5.964207 5.413336 2.738113 1.105997 4.023102 6.267999 5.457179 7.153873 7.634245 8.618870 8.366041 10.063911 11.057298 10.702265 5.361696 5.582266 3.625928 2.353477 4.352494 3.371220 6.387468 4.992848 5.755145 3.071285 3.768031 2.510958 1.792214 1.783518 0.000000 2.581596 7.585931 3.540062 2.738534 2.152175 4.645520 4.237547 4.708246 3.965004 4.328162 3.107046 2.744955 1.096072 3.480233 2.165612 5.377209 4.663701 5.934799 6.196560 7.211862 8.188292 8.113070 5.002145 5.560771 4.810312 4.839956 5.806034 4.499103 5.330025 4.621325 4.080844 2.559069 3.702251 3.985347 3.194656 2.102418 3.691537 0.000000 5.825240 2.672057 2.752535 5.340768 4.246787 2.695490 5.093807 4.229172 2.180209 3.103583 6.264885 6.439647 4.935446 3.427935 4.697059 1.098651 3.887781 3.463850 2.167450 4.770185 5.233925 5.243862 2.508398 2.413346 4.979569 6.126939 4.606214 4.745104 2.498871 3.928559 3.747708 6.781142 5.904248 7.121782 6.229242 6.934727 7.287059 6.025075 0.000000 2.497713 4.590687 4.744893 6.450139 4.928322 5.865604 7.365245 6.985406 3.432332 5.468504 7.087281 6.941917 4.121443 2.151463 2.664034 3.884714 1.096153 2.173080 3.412524 2.759617 3.857543 3.851946 5.580877 6.454600 7.659991 8.341771 7.918569 6.892864 5.701624 6.485644 5.091299 6.801414 7.069453 8.167946 6.843387 6.635683 8.036969 4.765070 4.983262 0.000000 4.782761 3.991062 6.354908 8.459267 6.908156 7.234707 9.155111 8.550345 4.842193 6.942288 9.158625 9.040705 6.305491 3.980557 4.893932 4.605402 2.559889 2.124360 3.461171 1.108537 2.160188 2.160406 6.766573 7.607512 9.357232 10.179510 9.335103 8.514143 6.839409 8.033661 6.648227 8.972862 9.016461 10.246001 8.834135 8.836783 10.139237 7.033818 5.577461 2.300183 0.000000 5.886790 3.647338 6.519049 8.858981 7.356344 7.486680 9.402974 8.952876 5.125863 6.535026 9.296449 9.802180 7.006810 4.668388 5.754022 4.601328 3.560700 2.797004 3.491950 2.206960 1.105345 3.529654 7.266536 7.537407 9.306814 10.499055 9.652384 9.222759 6.165214 7.607689 6.124745 9.210172 8.860270 10.384458 9.786126 9.714446 10.837975 7.847365 5.347854 3.727582 2.511814 0.000000 6.970095 4.015951 7.773088 10.169256 8.635907 8.548469 10.662454 10.021816 6.282274 8.000124 10.769539 10.987202 8.254981 5.802324 6.928649 5.593382 4.502662 3.509096 4.249849 2.193305 1.106133 2.791764 8.126971 8.623058 10.656952 11.742959 10.664596 10.181366 7.586355 9.090077 7.712973 10.692775 10.414895 11.856651 10.827104 10.900581 12.055210 9.087445 6.294049 4.544871 2.487877 1.789894 0.000000 6.866901 2.468427 6.660596 9.221090 7.751452 7.279155 9.503090 8.806689 5.253958 6.776971 9.863259 10.182361 7.641380 5.164104 6.500235 4.299799 4.123462 2.860940 3.003484 2.201509 1.103083 2.834760 6.899625 7.192049 9.402638 10.592050 9.343225 9.092793 6.199946 7.834131 6.646849 9.953322 9.427857 10.911707 10.020177 10.259966 11.204550 8.598848 4.806327 4.589968 3.088957 1.791634 1.790837 0.000000 6.869005 2.461912 6.690979 9.137272 7.696469 6.935084 9.343162 8.328031 5.250687 7.365716 10.134582 9.790290 7.584473 5.157829 6.482937 4.300210 4.116042 2.856123 2.999887 2.200282 2.837611 1.102984 6.195216 7.054719 9.509042 10.341912 8.800996 8.340223 6.926575 8.399942 7.502092 10.269248 9.950909 11.136782 9.350543 9.909425 10.832115 8.516979 4.810584 4.580299 3.088357 3.858308 3.171962 2.663668 0.000000 6.982344 4.010149 7.805163 10.105117 8.597177 8.275026 10.533454 9.627400 6.286268 8.491722 11.018012 10.648875 8.214013 5.805061 6.922627 5.597821 4.503706 3.509792 4.249877 2.193207 2.787864 1.106120 7.567550 8.518126 10.754381 11.534670 10.217725 9.549569 8.172919 9.569704 8.439880 10.985794 10.880838 12.065211 10.244651 10.594632 11.733177 9.023353 6.300099 4.544086 2.491341 3.797436 2.559216 3.160444 1.791377 0.000000 5.903382 3.651402 6.589243 8.734156 7.279526 6.948496 9.155494 8.184803 5.138821 7.528451 9.783271 9.140207 6.921536 4.673527 5.737359 4.619799 3.560146 2.801594 3.502141 2.206851 3.529521 1.105330 6.154086 7.340280 9.502826 10.100534 8.794120 7.987121 7.345688 8.561915 7.594497 9.781664 9.774308 10.789242 8.646068 9.113854 10.215057 7.715465 5.371876 3.717624 2.509102 4.383811 3.798067 3.858406 1.791679 1.790001 0.000000 7.015405 0.989862 4.924057 7.559353 6.338237 4.896873 7.363610 6.394920 3.903357 5.180432 8.462392 8.575887 6.766834 4.662031 6.132248 2.493172 4.388482 3.264012 1.986326 3.905961 4.024382 4.021584 4.435771 4.571451 7.243908 8.380429 6.661241 6.789907 4.415739 6.068133 5.590396 8.883488 8.061377 9.363281 8.276889 8.980229 9.477261 7.852701 2.281489 5.373616 4.965551 4.478780 4.917021 3.262504 3.254560 4.909949 4.481667 0.000000 0.5994930 0.1622377 0.1418392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 14975 LenP2D= 47395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.413183193145 -926.519768186085 -0.106584992940 -926.803432598528 -0.283664412443 -923.215246564586 3.588186033942 -926.551068510521 -3.335821945935 -926.902617469373 -0.351548958852 -926.919351507375 -0.016734038002 -926.921357286274 -0.002005778898 -926.921888850212 -0.000531563939 -926.921900407840 -0.000011557627 -926.921904131554 -0.000003723714 -926.922197353241 -0.000293221687 -926.922197817174 -0.000000463933 -926.922197703289 0.000000113885 -926.922197883826 -0.000000180538 -926.922197885979 -0.000000002153 -926.922197886303 -0.000000000323 -926.922197886383 -0.000000000081 -926.922197886403 -0.000000000020 -926.922197886 19 9.231637648660e+02 -5.902802642077e+03 2.179642893229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22257999e-01 -2.23322475e+00 -4.07076002e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023828187 0.078339367 0.012306502 0.016446187 -0.022103283 -0.003923726 0.008767298 0.005349217 0.004550816 -0.002960679 -0.002255777 -0.003287542 -0.005195020 -0.019643230 -0.000794657 0.005857138 -0.009016337 0.006079832 -0.003911248 -0.003091420 -0.004911573 -0.007550992 -0.008482644 0.006877300 -0.010511061 -0.003928850 -0.000680605 -0.007154795 -0.002763083 -0.010339086 -0.002814192 0.004997376 -0.002617941 -0.000744987 0.002373005 0.003806890 0.009960563 0.020861727 0.004776932 -0.001313663 0.009046149 0.001315290 -0.023904300 -0.069180973 -0.011278476 0.000921854 0.007488760 0.000710621 0.000317243 0.006302570 0.001364897 0.002731501 0.007294727 0.001591595 -0.006896992 0.003291718 0.000295161 0.001486231 0.005741338 0.001371928 0.003371882 -0.002823419 -0.005949962 0.002974792 -0.005065198 0.004438667 0.000011515 0.000641285 -0.002866591 0.000530195 0.000616331 -0.001313276 -0.003517772 -0.000002015 0.004866795 -0.001198470 0.001816605 0.001258487 -0.000244114 0.000034891 0.000580664 -0.000804483 0.000494763 -0.001698448 0.004657647 -0.004852476 0.000019987 0.001471055 0.000089590 -0.003419187 0.001379620 0.004524552 -0.001918428 0.001413538 0.005271299 0.001270094 0.002608662 -0.002796338 -0.005234294 -0.007574676 -0.002776180 0.000890396 0.002531714 -0.002174076 0.004638161 0.000967979 0.004754851 0.000136293 -0.007336111 -0.002212764 -0.001523422 -0.002092542 0.001468573 -0.000121320 -0.001296914 -0.007769129 -0.001598073 -0.000878460 -0.001199094 -0.000260760 -0.003100143 -0.007707754 -0.001823509 -0.002610574 0.004642665 -0.004851090 0.007382949 0.002854096 0.001516335 -0.000135051 -0.002495437 0.000261350 -0.000152161 -0.002084360 -0.001315035 0.007433432 0.003088557 0.000456422 -0.003131949 0.002275844 0.006138677 -0.000019833 0.000763982 0.000206906 0.078339367 0.010610523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.936479253753 -926.936494436676 -0.000015182923 -926.936494092763 0.000000343913 -926.936494479822 -0.000000387059 -926.936494524692 -0.000000044870 -926.936494526051 -0.000000001359 -926.936494526722 -0.000000000672 -926.936494526780 -0.000000000058 -926.936494526782 -0.000000000002 -926.936494527 9 9.220786877706e+02 -5.852379511196e+03 2.155060138483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 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 -18.802882 -18.727868 -9.975769 -9.966806 -9.939662 -9.928007 -9.927646 -9.925123 -9.913280 -9.912417 -9.906341 -9.905692 -9.903149 -9.902123 -9.901518 -9.900327 -9.899223 -9.896665 -9.890596 -9.888747 -9.871325 -9.871205 -0.980106 -0.919108 -0.802466 -0.776894 -0.740138 -0.718728 -0.710349 -0.686419 -0.665290 -0.658278 -0.622858 -0.619946 -0.602305 -0.596555 -0.580747 -0.564885 -0.544678 -0.520174 -0.515158 -0.500204 -0.474908 -0.451721 -0.441526 -0.428847 -0.424047 -0.407156 -0.398647 -0.394499 -0.387938 -0.383925 -0.376623 -0.375063 -0.373688 -0.367626 -0.356378 -0.353898 -0.348529 -0.345130 -0.341737 -0.338249 -0.334067 -0.327710 -0.327228 -0.319869 -0.319501 -0.313345 -0.305506 -0.299264 -0.290184 -0.287123 -0.284154 -0.278255 -0.272951 -0.268510 -0.266367 -0.221516 -0.220844 -0.201324 -0.182952 -0.088255 -0.041153 -0.031898 0.021715 0.040133 0.067199 0.070982 0.079916 0.093711 0.098549 0.101174 0.105991 0.110825 0.112614 0.115762 0.121344 0.126139 0.128572 0.129643 0.135631 0.139194 0.142425 0.144840 0.154237 0.158379 0.162044 0.164080 0.168163 0.173340 0.177095 0.184160 0.188331 0.189517 0.190718 0.195731 0.198818 0.202331 0.205097 0.210867 0.214311 0.219537 0.223612 0.228101 0.229665 0.231678 0.243064 0.252884 0.256299 0.260756 0.262806 0.274600 0.282853 0.286148 0.287648 0.295564 0.299821 0.307576 0.308933 0.313267 0.323631 0.328988 0.337414 0.339353 0.346443 0.353314 0.356087 0.363008 0.368009 0.372301 0.382017 0.387417 0.390161 0.394470 0.401138 0.402642 0.412956 0.414981 0.420249 0.426893 0.432873 0.437287 0.442303 0.445691 0.460295 0.462546 0.467196 0.475847 0.476875 0.485632 0.498676 0.509039 0.513105 0.525485 0.543080 0.549412 0.561362 0.569954 0.582262 0.588292 0.589692 0.600655 0.603364 0.610670 0.633039 0.641209 0.650534 0.661195 0.673930 0.689421 0.708655 0.724518 0.737648 0.749368 0.789501 0.807792 0.820791 0.831750 0.852250 0.863189 0.875046 0.887276 0.896966 0.914039 0.932793 0.947408 0.954832 0.965137 0.973719 0.979069 0.999373 1.010808 1.022719 1.024344 1.039580 1.055115 1.078205 1.080472 1.085224 1.099171 1.119848 1.122978 1.127002 1.129049 1.137078 1.145175 1.152859 1.155132 1.163928 1.173285 1.182774 1.201352 1.212883 1.219997 1.238011 1.240823 1.255733 1.262378 1.283157 1.314665 1.333688 1.361201 1.397422 1.418788 1.424009 1.456461 1.460292 1.558215 1.730422 1.746610 22.325220 22.491839 22.543418 22.580686 22.582275 22.603473 22.610387 22.629321 22.639333 22.648259 22.649884 22.655740 22.689475 22.697989 22.713558 22.740270 22.754806 22.776678 22.787591 22.827368 41.519678 41.584837 29.116609 29.117479 15.955065 15.954381 15.958107 15.959774 15.954622 15.953020 15.953951 15.952228 15.951503 15.957357 15.958824 15.952858 15.957456 15.955695 15.956774 15.951727 15.956037 15.956065 15.956929 15.956997 2.577072 2.590267 1.435363 1.444956 1.417255 1.459749 1.436897 1.618558 1.618762 1.544739 1.362312 1.367796 1.347284 1.574423 1.535589 1.508280 1.433548 1.339659 1.471100 1.618755 1.455797 1.313767 1.206008 1.286468 1.077189 1.218822 1.278569 1.065454 1.051630 1.149638 1.084725 1.126407 1.141773 1.135172 1.264189 1.170997 1.434508 1.278512 1.466411 1.459499 1.325968 1.184769 1.652933 1.103754 1.653096 1.276653 1.304552 1.355149 1.260308 1.372815 1.251751 1.492168 1.305296 1.465309 1.463696 1.347862 1.449644 1.701105 2.361157 1.844433 1.467876 1.571707 1.457856 1.801348 1.128927 1.306298 1.122880 1.185195 1.199499 1.456671 1.180105 1.266320 1.271222 1.306961 1.270604 1.130201 1.043785 1.139307 1.249942 1.310774 1.366913 1.166931 1.326859 1.269429 1.111567 1.247869 1.386851 1.310746 1.253286 1.381979 1.132135 1.164587 1.172904 1.233439 1.178340 1.028909 1.142422 1.563323 1.398315 1.780760 1.362762 1.336182 1.287350 1.122971 1.334864 1.567738 1.625525 1.563913 1.463006 1.487477 1.671842 1.498699 1.424859 1.580929 1.982143 1.401743 1.597241 1.522431 1.775403 1.496211 1.750819 1.636833 1.793818 1.507310 1.451572 1.904186 1.703093 1.934421 2.264512 1.876923 1.970873 2.122067 1.955327 1.927656 2.253372 2.126211 2.252428 2.217869 2.123213 2.119299 2.359726 2.312542 2.176569 1.769885 2.067774 2.153761 2.085400 2.006011 2.251460 2.403192 2.085706 2.185646 2.040951 1.941577 1.915561 1.928843 2.057553 1.986864 2.059390 1.991634 2.250878 2.467645 2.086576 3.048188 2.094553 2.306739 2.311014 2.385169 2.250756 2.158027 2.109537 2.503619 2.157924 2.597716 2.565430 2.503784 2.503770 2.654129 2.431533 2.812694 2.843912 2.835780 2.962332 2.949782 2.910344 3.005429 3.092340 2.920633 3.019726 2.899084 3.071267 2.845119 2.789128 2.774440 2.744902 2.776497 2.798550 2.649724 2.659086 2.849774 2.729975 2.840993 2.780542 2.681922 2.668345 2.736436 2.785531 2.684714 2.858527 2.833419 2.778012 2.769139 2.775561 2.745728 2.679361 2.812246 2.812391 2.969490 2.897569 2.989274 3.129646 3.082074 3.040375 3.121250 3.101586 3.192264 5.197670 5.064644 57.410665 57.414096 57.414249 57.412328 57.405411 57.396659 57.392484 57.405305 57.397299 57.404488 57.398792 57.401234 57.389928 57.384067 57.385361 57.408867 57.403315 57.404730 57.398367 57.386796 105.845258 105.842309 9.220786877706D+02 PT5695.900S 2018-03-20T08:43:28.000+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 48 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.204747 -0.433660 -0.015570 0.180233 0.633983 -0.454224 -0.464225 -0.483473 0.588590 -0.795078 -0.765614 -0.753054 -0.694816 0.026437 -0.053753 -0.644690 -0.654264 0.436588 0.152540 -0.205528 -0.738040 -0.738613 0.238508 0.204698 0.186035 0.215561 0.207815 0.219482 0.241363 0.226184 0.244350 0.232846 0.235626 0.218600 0.229392 0.226198 0.217093 0.262100 0.232911 0.291223 0.217892 0.222630 0.213934 0.251935 0.252185 0.213941 0.222157 0.356319 0.00000 -9.92801 -9.92765 -9.92512 -9.91328 -9.91242 -9.90634 -9.90569 -9.90315 -9.90212 -9.90152 -9.90033 -9.89922 -9.89667 -9.89060 -9.88875 -9.87132 -9.87121 -0.98011 -0.91911 -0.80247 -0.77689 -0.74014 -0.71873 -0.71035 -0.68642 -0.66529 -0.65828 -0.62286 -0.61995 -0.60231 -0.59656 -0.58075 -0.56488 -0.54468 -0.52017 -0.51516 -0.50020 -0.47491 -0.45172 -0.44153 -0.42885 -0.42405 -0.40716 -0.39865 -0.39450 -0.38794 -0.38393 -0.37662 -0.37506 -0.37369 -0.36763 -0.35638 -0.35390 -0.34853 -0.34513 -0.34174 -0.33825 -0.33407 -0.32771 -0.32723 -0.31987 -0.31950 -0.31335 -0.30551 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0.55190 0.84143 0.86595 0.85795 0.03320 0.02898 -0.03227 1.17452 0.81370 0.75637 0.45045 0.89420 0.91188 0.71880 -0.19082 -0.28563 0.15384 1.17431 0.81415 0.72200 0.66311 0.88867 0.85432 0.90660 0.13762 0.12406 0.15740 1.17430 0.81412 0.72131 0.65404 0.89891 0.85511 0.90409 0.17787 0.08965 0.15614 1.17428 0.81417 0.72097 0.64115 0.85212 0.91204 0.89695 0.07662 0.20337 0.17353 1.17440 0.81364 0.75223 0.44260 0.90076 0.91434 0.76086 -0.17892 -0.23151 0.14127 1.17429 0.81414 0.72444 0.73338 0.93014 0.92961 0.83051 0.22881 0.26834 0.13617 1.17428 0.81420 0.72480 0.72441 0.90552 0.91170 0.88088 0.20771 0.22009 0.17425 1.17427 0.81421 0.72514 0.71194 0.90606 0.91653 0.87668 0.21629 0.22837 0.16209 1.17434 0.81385 0.74360 0.62985 0.91041 0.93197 0.79026 0.24180 0.15813 0.25401 1.17430 0.81372 0.74492 0.50800 0.91812 0.90159 0.80729 -0.05088 -0.12858 0.21979 1.17455 0.81366 0.78312 0.39244 0.93311 0.86315 0.69870 0.13666 0.06523 0.18301 1.17425 0.81393 0.73561 0.58418 0.90498 0.92402 0.82901 0.07915 0.26667 0.29887 1.17438 0.81384 0.75024 0.60599 0.91838 0.94800 0.74589 0.24391 0.21515 0.22862 1.17437 0.81384 0.75099 0.43696 0.92183 0.88824 0.78155 -0.13211 -0.27383 0.20296 1.17446 0.81369 0.76712 0.40439 0.87272 0.84376 0.80504 0.03302 -0.03143 0.18768 1.17432 0.81407 0.72157 0.61625 0.84234 0.91352 0.86177 0.06587 0.15831 0.03908 1.17426 0.81432 0.72464 0.70005 0.89796 0.93335 0.87107 0.20175 0.24126 0.15753 1.17426 0.81432 0.72466 0.70014 0.90169 0.91954 0.88136 0.20672 0.21497 0.17871 0.51567 0.24638 0.51648 0.28563 0.51672 0.29085 0.51476 0.27793 0.51436 0.27766 0.51502 0.27532 0.51281 0.25252 0.51517 0.25844 0.51002 0.24662 0.51142 0.25899 0.51364 0.25847 0.51053 0.27645 0.51181 0.26316 0.51342 0.26075 0.51130 0.27831 0.51278 0.23118 0.51536 0.25472 0.51002 0.19957 0.51848 0.26491 0.51119 0.26975 0.51133 0.27977 0.50887 0.24626 0.50889 0.24572 0.51131 0.27997 0.51120 0.26983 0.48429 0.16151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246183 -0.435110 -0.035032 0.143206 0.602676 -0.442249 -0.445553 -0.465200 0.510318 -0.769837 -0.737836 -0.731585 -0.648216 0.091726 -0.043631 -0.610679 -0.644408 0.435210 0.129551 -0.207083 -0.716186 -0.716369 0.237955 0.197894 0.192429 0.207309 0.207974 0.209664 0.234669 0.226392 0.243353 0.229586 0.227890 0.213020 0.225025 0.225824 0.210389 0.256040 0.229926 0.290406 0.216604 0.219056 0.208906 0.244872 0.245390 0.208720 0.218974 0.354203 0.00000 -1.00990932e+00 -2.28927994e+00 -4.79473634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5669 -5.8188 -1.2187 6.4755 -123.7401 -137.4462 -134.4889 -0.4715 -0.4606 -0.2377 8.1516 -5.5545 -2.5972 -0.4715 -0.4606 -0.2377 -32.9346 -72.8353 -27.8291 15.3196 23.5030 -1.8491 -1.9328 3.4722 -26.4300 4.7244 -8089.3172 -1857.8686 -779.9252 93.2338 42.2061 -96.6041 -78.9384 39.9629 -74.5072 -1607.9188 -1535.4651 -433.8236 -2.1872 -11.0221 4.9028 0 -926.9364945 3.384E-9 2.989E-5 6.0605355,-4.1296055,-1.9309299,-0.3505236,-0.3424617,-0.1767298 C01[X(C20H26O2)] -1.0099093 -2.2892799 -0.4794736 @ -0.000005347 -0.000009652 -0.000003993 -0.000009726 0.000008606 0.000048245 -0.000037096 0.000092298 -0.000161941 0.000043722 0.000010815 0.000019297 0.000040091 0.000030026 -0.000005716 0.000014297 -0.000039721 0.000067701 0.000003559 0.000016930 0.000011145 0.000019004 0.000010556 0.000006583 -0.000009384 0.000013488 0.000006525 0.000030281 -0.000020515 0.000098841 -0.000014186 0.000005790 -0.000034650 -0.000043525 -0.000013193 -0.000008626 0.000027909 0.000038472 0.000011648 0.000021851 0.000038458 0.000017171 -0.000048282 -0.000089936 -0.000002607 0.000039541 -0.000058149 -0.000009609 0.000018645 -0.000033951 0.000025122 -0.000002008 0.000019122 0.000007817 -0.000040255 0.000023518 -0.000042250 -0.000038790 -0.000016191 -0.000026395 0.000034577 0.000000862 -0.000014705 -0.000017061 -0.000007961 0.000022375 -0.000006987 0.000002608 -0.000011131 -0.000015205 -0.000001505 -0.000010221 -0.000010247 0.000002654 0.000012536 -0.000020477 -0.000019599 -0.000007769 0.000005940 -0.000005459 -0.000011843 0.000000098 -0.000009297 -0.000022331 -0.000019452 0.000027679 -0.000016164 0.000055999 0.000010633 -0.000000049 -0.000011550 -0.000026963 0.000000761 -0.000004380 -0.000030586 0.000004319 -0.000025890 0.000028351 0.000021636 0.000034418 0.000000562 -0.000013279 -0.000010795 -0.000002249 -0.000033832 -0.000040108 -0.000045485 0.000011412 0.000024746 0.000008660 0.000006844 0.000022571 -0.000035975 -0.000012561 0.000007016 0.000028424 0.000012495 -0.000012025 -0.000004116 0.000001722 0.000019266 0.000040691 0.000011277 0.000017821 -0.000010394 0.000028569 -0.000024639 0.000001435 -0.000002692 0.000004081 0.000055839 0.000013012 0.000003524 0.000010508 0.000006165 -0.000032864 -0.000015720 0.000003940 0.000014602 -0.000009421 -0.000022984 -0.000003278 -0.000020950 -0.000001812 272.21279999999985 AuxInfo=1/0/N:21,22,11,12,10,8,7,6,17,16,13,20,18,14,9,19,15,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:48O1OCCC3CCCC3CCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s3;s4;s4;s5;s9;s1s13s14;s9;s14;s17;s2s16s18;s18;s20;s20;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;s17;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000275530 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,11,12,10,8,7,6,17,16,13,20,18,14,9,19,15,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:48O1OCCC3CCCC3CCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s3;s4;s4;s5;s9;s1s13s14;s9;s14;s17;s2s16s18;s18;s20;s20;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;s17;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12834.inp" -scrdir="/scratch/" chk=000275530-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 000275530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000374 0.000087 0.048778 0.015476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.826516e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.3041804776 272 632 272 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,22,11,12,10,8,7,6,17,16,13,20,18,14,9,19,15,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:48O1OCCC3CCCC3CCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s3;s4;s4;s5;s9;s1s13s14;s9;s14;s17;s2s16s18;s18;s20;s20;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;s17;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453302 0.000000 4.278698 5.005912 0.000000 4.922828 7.644589 2.666214 0.000000 3.661674 6.299633 1.538183 1.553855 0.000000 5.583480 5.214068 1.581571 3.094939 2.579161 0.000000 6.206391 7.645822 2.895469 1.560694 2.568460 2.555736 0.000000 6.247431 6.729641 2.636190 2.551858 2.839777 1.549099 1.539331 0.000000 3.695230 3.752266 1.539257 4.007753 2.568521 2.556622 4.395127 3.884006 0.000000 5.054066 5.356823 1.579765 3.235489 2.506850 2.581190 3.313125 3.512859 2.481181 0.000000 5.347468 8.528588 3.605793 1.559766 2.548605 4.322026 2.550610 3.892983 4.898223 3.545867 0.000000 5.151662 8.594790 3.854094 1.560335 2.551258 4.074688 2.528174 3.219307 4.971462 4.718809 2.522916 0.000000 2.396420 6.527168 2.532004 2.530029 1.369776 3.747510 3.838633 4.089921 2.872059 3.434536 3.168104 2.982483 0.000000 2.422833 4.218092 2.595499 4.482795 2.929660 3.791966 5.260796 4.909647 1.420185 3.470678 5.242634 5.196048 2.519171 0.000000 1.278391 5.703280 3.003563 3.927764 2.518511 4.318974 5.077256 5.049467 2.523226 3.879616 4.525558 4.387329 1.472804 1.485999 0.000000 4.847202 2.451225 2.556310 5.196356 3.878840 2.985264 5.270996 4.508344 1.414996 3.125603 6.103022 6.206487 4.285710 2.425142 3.798762 0.000000 2.870116 3.686082 3.891728 5.901068 4.348984 4.934635 6.641430 6.164793 2.462167 4.622668 6.630668 6.546794 3.821199 1.420774 2.509334 2.789460 0.000000 4.276250 2.426503 4.439316 6.794204 5.265431 5.212957 7.282824 6.611691 2.901845 5.040306 7.590423 7.552329 5.002270 2.485288 3.824243 2.482000 1.406227 0.000000 5.074123 1.409306 3.866473 6.452197 5.030834 4.349255 6.645638 5.849176 2.465171 4.373484 7.321689 7.363671 5.149668 2.808810 4.294181 1.412084 2.403576 1.428270 0.000000 5.217928 2.920774 5.968245 8.287863 6.747697 6.701907 8.808176 8.102045 4.430864 6.507296 9.052285 8.981824 6.359959 3.879653 5.055745 3.900999 2.551605 1.529327 2.603837 0.000000 6.223035 3.113930 6.699228 9.131283 7.610846 7.484646 9.588923 8.968267 5.226275 6.902649 9.734649 10.002952 7.308350 4.839061 6.042486 4.523516 3.625242 2.558030 3.216012 1.553104 0.000000 6.231775 3.112226 6.735860 9.057776 7.564769 7.170807 9.444326 8.524569 5.230466 7.467537 10.007018 9.626927 7.258700 4.839839 6.031769 4.530516 3.623552 2.558626 3.218522 1.552962 2.563121 0.000000 5.600027 4.713951 2.202420 3.873985 3.162749 1.104878 3.461661 2.174881 2.552737 3.432386 5.225989 4.578911 4.080686 3.695598 4.396081 2.729547 4.641699 4.786861 3.921906 6.199821 7.110308 6.463331 0.000000 6.398018 5.066628 2.193087 3.842253 3.428184 1.107813 3.039351 2.182845 3.039763 2.545335 4.844985 4.984203 4.632181 4.419209 5.122097 3.066012 5.446772 5.505803 4.429101 6.953587 7.544033 7.425211 1.775844 0.000000 6.637235 7.598331 3.010430 2.210712 3.017040 2.776082 1.107372 2.179364 4.538023 2.879263 2.646804 3.469985 4.328556 5.525164 5.475463 5.279217 6.877467 7.420645 6.680053 8.946601 9.561276 9.669655 3.834747 2.875894 0.000000 7.025967 8.689823 3.986576 2.181299 3.491664 3.517023 1.106816 2.189843 5.464990 4.379123 2.918021 2.584908 4.639247 6.274026 5.969384 6.338391 7.660797 8.335550 7.708450 9.855081 10.674947 10.444187 4.321033 3.956768 1.771097 0.000000 7.325412 7.130037 3.540702 3.517454 3.925063 2.182098 2.192086 1.106415 4.717537 4.209715 4.723702 4.107882 5.193227 5.855491 6.114215 5.097802 7.041709 7.337190 6.426697 8.797165 9.611747 9.113383 2.653786 2.366328 2.564820 2.491942 0.000000 6.052677 7.028826 3.113629 2.738975 2.990133 2.184515 2.167541 1.107211 4.144339 4.292608 4.246604 2.857668 4.001965 4.952173 4.951878 4.862517 6.166968 6.703986 6.091485 8.147396 9.171381 8.462886 2.359880 3.051700 3.086900 2.546861 1.772329 0.000000 5.739750 4.716055 2.210032 4.240663 3.473623 2.818865 4.063319 3.988349 2.677046 1.104805 4.607962 5.702362 4.366575 3.833552 4.574559 2.779723 4.753397 4.858050 3.963886 6.255364 6.483570 7.162983 3.524611 2.394284 3.525391 5.114764 4.485170 4.838893 0.000000 5.802871 6.340888 2.236442 2.944032 2.787623 2.829075 2.754185 3.313368 3.468180 1.101823 3.028566 4.498647 3.895667 4.449012 4.645731 4.116983 5.673649 6.129105 5.419318 7.604428 7.991493 8.533774 3.864308 2.693733 2.045031 3.708486 3.891045 4.221714 1.785273 0.000000 4.566449 5.609411 2.221307 3.592971 2.736536 3.548648 4.050648 4.437492 2.733303 1.104088 3.568097 5.024990 3.270856 3.311997 3.548185 3.511816 4.385744 4.948056 4.540315 6.339039 6.645667 7.477372 4.305552 3.623811 3.651895 5.075909 5.225674 5.106539 1.789325 1.792903 0.000000 4.807670 8.831554 4.081724 2.210455 2.814835 5.035590 3.521266 4.731723 5.142532 4.098958 1.104644 2.756849 2.925223 5.186622 4.214936 6.451192 6.508558 7.608010 7.544675 8.998945 9.705020 10.024423 5.835436 5.654072 3.716379 3.877059 5.652466 4.927118 5.195256 3.794248 3.856289 0.000000 5.578020 8.169508 3.459851 2.220910 2.808692 4.283661 2.842912 4.126632 4.732127 2.925931 1.104344 3.507506 3.531368 5.198426 4.693196 5.812631 6.539810 7.387463 7.032217 8.842248 9.362511 9.877220 5.278687 4.585977 2.506906 3.392272 4.882287 4.711020 3.923387 2.295485 2.863752 1.785619 0.000000 6.364194 9.491772 4.521771 2.197021 3.511201 4.980292 2.758566 4.254758 5.899727 4.426009 1.106779 2.760419 4.172953 6.308779 5.577545 7.056718 7.708146 8.650228 8.322864 10.125388 10.814190 11.040656 5.909290 5.442331 2.835847 2.700847 4.916962 4.592600 5.426840 3.720019 4.543951 1.791340 1.789781 0.000000 5.280560 8.302888 3.906585 2.220352 2.827593 3.835386 2.789155 2.930956 4.879419 5.048033 3.506933 1.104723 3.264711 5.140880 4.488431 6.012785 6.417100 7.341557 7.124464 8.740300 9.864984 9.218580 4.101571 4.832252 3.863274 2.855453 3.768119 2.223051 5.922183 4.950937 5.486637 3.789525 4.392132 3.777629 0.000000 4.578709 8.882807 4.299996 2.222035 2.816408 4.816425 3.511417 4.186528 5.203517 5.157167 2.786256 1.103155 2.717950 5.128397 4.056461 6.539254 6.409631 7.556060 7.573022 8.912755 9.963871 9.624284 5.247141 5.770013 4.354839 3.640617 5.141219 3.777037 6.194039 5.061504 5.247306 2.561840 3.808181 3.133798 1.781148 0.000000 6.187600 9.560171 4.726929 2.193163 3.510062 4.781802 2.750465 3.668127 5.964207 5.413337 2.738113 1.105997 4.023103 6.267999 5.457179 7.153873 7.634245 8.618871 8.366040 10.063911 11.057298 10.702265 5.361695 5.582266 3.625929 2.353477 4.352494 3.371221 6.387468 4.992848 5.755146 3.071286 3.768031 2.510958 1.792214 1.783518 0.000000 2.581596 7.585931 3.540062 2.738534 2.152175 4.645520 4.237547 4.708246 3.965003 4.328162 3.107046 2.744955 1.096072 3.480233 2.165612 5.377209 4.663701 5.934800 6.196559 7.211862 8.188292 8.113071 5.002145 5.560771 4.810313 4.839956 5.806034 4.499104 5.330025 4.621325 4.080844 2.559069 3.702251 3.985347 3.194656 2.102418 3.691537 0.000000 5.825240 2.672056 2.752535 5.340769 4.246787 2.695491 5.093808 4.229173 2.180210 3.103583 6.264885 6.439648 4.935446 3.427935 4.697059 1.098650 3.887781 3.463849 2.167449 4.770185 5.233924 5.243862 2.508398 2.413347 4.979570 6.126940 4.606214 4.745104 2.498872 3.928559 3.747708 6.781143 5.904249 7.121783 6.229242 6.934727 7.287059 6.025075 0.000000 2.497714 4.590687 4.744893 6.450139 4.928321 5.865604 7.365245 6.985406 3.432332 5.468504 7.087281 6.941917 4.121443 2.151463 2.664035 3.884714 1.096153 2.173080 3.412523 2.759616 3.857543 3.851946 5.580878 6.454600 7.659991 8.341772 7.918569 6.892864 5.701624 6.485644 5.091300 6.801415 7.069453 8.167947 6.843387 6.635683 8.036969 4.765071 4.983262 0.000000 4.782761 3.991062 6.354908 8.459267 6.908156 7.234707 9.155111 8.550344 4.842193 6.942288 9.158624 9.040705 6.305491 3.980556 4.893932 4.605402 2.559889 2.124359 3.461171 1.108537 2.160188 2.160406 6.766574 7.607512 9.357232 10.179511 9.335103 8.514143 6.839409 8.033661 6.648227 8.972861 9.016461 10.246001 8.834134 8.836782 10.139237 7.033818 5.577461 2.300183 0.000000 5.886790 3.647338 6.519049 8.858981 7.356343 7.486681 9.402974 8.952876 5.125863 6.535026 9.296448 9.802180 7.006809 4.668388 5.754022 4.601329 3.560700 2.797004 3.491950 2.206960 1.105345 3.529654 7.266537 7.537407 9.306814 10.499056 9.652384 9.222759 6.165215 7.607689 6.124746 9.210172 8.860270 10.384458 9.786125 9.714446 10.837975 7.847365 5.347854 3.727582 2.511814 0.000000 6.970096 4.015951 7.773089 10.169256 8.635907 8.548469 10.662454 10.021816 6.282274 8.000124 10.769538 10.987202 8.254981 5.802323 6.928649 5.593382 4.502662 3.509096 4.249849 2.193304 1.106133 2.791763 8.126972 8.623059 10.656952 11.742959 10.664596 10.181366 7.586356 9.090077 7.712974 10.692775 10.414896 11.856651 10.827103 10.900581 12.055210 9.087445 6.294049 4.544871 2.487877 1.789894 0.000000 6.866901 2.468428 6.660596 9.221090 7.751451 7.279156 9.503090 8.806689 5.253958 6.776971 9.863258 10.182361 7.641379 5.164104 6.500235 4.299799 4.123462 2.860939 3.003484 2.201508 1.103083 2.834759 6.899626 7.192049 9.402638 10.592050 9.343225 9.092793 6.199946 7.834131 6.646849 9.953322 9.427857 10.911707 10.020177 10.259966 11.204550 8.598848 4.806327 4.589967 3.088956 1.791634 1.790837 0.000000 6.869005 2.461912 6.690979 9.137272 7.696468 6.935084 9.343161 8.328031 5.250687 7.365715 10.134580 9.790290 7.584473 5.157828 6.482936 4.300210 4.116041 2.856122 2.999887 2.200282 2.837610 1.102984 6.195216 7.054719 9.509042 10.341912 8.800996 8.340223 6.926574 8.399942 7.502091 10.269247 9.950908 11.136782 9.350542 9.909424 10.832115 8.516978 4.810583 4.580298 3.088356 3.858308 3.171962 2.663667 0.000000 6.982343 4.010149 7.805163 10.105116 8.597176 8.275026 10.533454 9.627399 6.286268 8.491721 11.018011 10.648874 8.214012 5.805060 6.922626 5.597821 4.503705 3.509791 4.249877 2.193207 2.787864 1.106120 7.567550 8.518126 10.754381 11.534670 10.217725 9.549569 8.172919 9.569704 8.439880 10.985793 10.880837 12.065211 10.244650 10.594631 11.733176 9.023353 6.300098 4.544085 2.491340 3.797436 2.559216 3.160443 1.791377 0.000000 5.903382 3.651402 6.589244 8.734156 7.279526 6.948497 9.155495 8.184803 5.138822 7.528450 9.783271 9.140207 6.921536 4.673526 5.737359 4.619799 3.560146 2.801594 3.502142 2.206851 3.529521 1.105330 6.154087 7.340281 9.502827 10.100535 8.794121 7.987121 7.345689 8.561915 7.594498 9.781665 9.774309 10.789243 8.646068 9.113853 10.215057 7.715465 5.371876 3.717624 2.509102 4.383810 3.798066 3.858405 1.791679 1.790000 0.000000 7.015405 0.989863 4.924058 7.559354 6.338237 4.896873 7.363611 6.394920 3.903358 5.180431 8.462391 8.575887 6.766834 4.662032 6.132248 2.493173 4.388482 3.264013 1.986326 3.905962 4.024382 4.021585 4.435771 4.571451 7.243909 8.380429 6.661241 6.789908 4.415740 6.068134 5.590396 8.883488 8.061378 9.363282 8.276889 8.980229 9.477261 7.852701 2.281489 5.373616 4.965551 4.478781 4.917021 3.262504 3.254560 4.909950 4.481668 0.000000 C20H26O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,11,12,10,8,7,6,17,16,13,20,18,14,9,19,15,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:48O1OCCC3CCCC3CCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s3;s4;s4;s5;s9;s1s13s14;s9;s14;s17;s2s16s18;s18;s20;s20;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s16;s17;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5994930 0.1622377 0.1418392 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= 17020 NPrTT= 85618 LenC2= 14975 LenP2D= 47395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.448360947722 -926.505944426082 -0.057583478360 -926.745912207589 -0.239967781506 -923.304406206875 3.441506000714 -926.600418433067 -3.296012226192 -926.921658356562 -0.321239923495 -926.931896609759 -0.010238253197 -926.935443902892 -0.003547293133 -926.936373501935 -0.000929599044 -926.936401594661 -0.000028092726 -926.936405491447 -0.000003896786 -926.936468416688 -0.000062925240 -926.936468804089 -0.000000387401 -926.936468665135 0.000000138954 -926.936468980329 -0.000000315194 -926.936469031055 -0.000000050727 -926.936469033174 -0.000000002119 -926.936469033329 -0.000000000155 -926.936469033349 -0.000000000020 -926.936469033338 0.000000000011 -926.936469033 20 9.220787838653e+02 -5.852379485180e+03 2.155060051803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449796. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.89D+02 1.31D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.77D+02 2.76D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 4.00D-01 5.34D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.07D-04 9.67D-04. 76 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.94D-08 8.64D-06. 6 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.93D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.89D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 660 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.344 -0.245 226.301 2.025 -3.773 151.026 477.246 -6.935 527.038 7.428 -20.157 246.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5663.500S 2018-03-20T09:07:17.000+01:00 -18.80288 -18.72787 -9.97577 -9.96681 -9.93966 -9.92800 -9.92764 -9.92512 -9.91329 -9.91241 -9.90635 -9.90570 -9.90315 -9.90213 -9.90152 -9.90033 -9.89922 -9.89666 -9.89059 -9.88874 -9.87132 -9.87120 -0.98011 -0.91911 -0.80247 -0.77689 -0.74014 -0.71873 -0.71035 -0.68642 -0.66529 -0.65828 -0.62286 -0.61994 -0.60230 -0.59656 -0.58075 -0.56488 -0.54468 -0.52018 -0.51516 -0.50020 -0.47491 -0.45172 -0.44152 -0.42885 -0.42405 -0.40716 -0.39865 -0.39450 -0.38794 -0.38393 -0.37663 -0.37507 -0.37369 -0.36763 -0.35638 -0.35390 -0.34853 -0.34513 -0.34174 -0.33825 -0.33407 -0.32771 -0.32723 -0.31987 -0.31950 -0.31335 -0.30551 -0.29926 -0.29018 -0.28712 -0.28416 -0.27826 -0.27295 -0.26851 -0.26637 -0.22152 -0.22084 -0.20133 -0.18295 -0.08826 -0.04115 -0.03191 0.02172 0.04013 0.06720 0.07097 0.07992 0.09371 0.09855 0.10117 0.10599 0.11083 0.11261 0.11576 0.12134 0.12613 0.12857 0.12965 0.13564 0.13919 0.14242 0.14484 0.15424 0.15838 0.16204 0.16408 0.16817 0.17334 0.17709 0.18416 0.18833 0.18951 0.19073 0.19573 0.19883 0.20233 0.20510 0.21087 0.21431 0.21953 0.22361 0.22810 0.22967 0.23166 0.24306 0.25291 0.25631 0.26074 0.26282 0.27461 0.28285 0.28615 0.28763 0.29557 0.29982 0.30755 0.30892 0.31328 0.32364 0.32899 0.33743 0.33937 0.34644 0.35333 0.35609 0.36299 0.36799 0.37231 0.38203 0.38742 0.39015 0.39449 0.40115 0.40262 0.41294 0.41495 0.42027 0.42689 0.43282 0.43730 0.44230 0.44570 0.46032 0.46255 0.46723 0.47585 0.47689 0.48568 0.49868 0.50904 0.51309 0.52549 0.54308 0.54941 0.56136 0.56996 0.58227 0.58831 0.58966 0.60067 0.60342 0.61068 0.63306 0.64122 0.65054 0.66121 0.67393 0.68944 0.70868 0.72451 0.73761 0.74937 0.78954 0.80777 0.82078 0.83179 0.85229 0.86319 0.87508 0.88728 0.89697 0.91404 0.93279 0.94742 0.95485 0.96513 0.97372 0.97905 0.99937 1.01081 1.02272 1.02434 1.03956 1.05511 1.07819 1.08049 1.08521 1.09917 1.11984 1.12298 1.12698 1.12906 1.13707 1.14517 1.15286 1.15514 1.16394 1.17329 1.18277 1.20133 1.21287 1.22000 1.23802 1.24082 1.25574 1.26238 1.28317 1.31465 1.33371 1.36118 1.39742 1.41880 1.42401 1.45647 1.46031 1.55822 1.73043 1.74663 22.32522 22.49184 22.54342 22.58069 22.58228 22.60347 22.61039 22.62932 22.63934 22.64826 22.64989 22.65574 22.68947 22.69799 22.71356 22.74027 22.75480 22.77668 22.78759 22.82736 41.51968 41.58484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246138 -0.435135 -0.034195 0.143455 0.602449 -0.442693 -0.445477 -0.465277 0.510439 -0.770140 -0.737850 -0.731537 -0.648472 0.091696 -0.043760 -0.610821 -0.644311 0.435116 0.129607 -0.207088 -0.716119 -0.716314 0.238008 0.197939 0.192441 0.207284 0.207975 0.209702 0.234653 0.226449 0.243384 0.229591 0.227922 0.213003 0.224993 0.225804 0.210360 0.256071 0.229900 0.290430 0.216609 0.219045 0.208891 0.244856 0.245388 0.208695 0.218970 0.354200 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 O O C C C C C C C C C C C C C C C C C C C C -0.246138 -0.080935 -0.034195 0.143455 0.602449 -0.006746 -0.045751 -0.047599 0.510439 -0.065654 -0.067334 -0.070379 -0.392401 0.091696 -0.043760 -0.380921 -0.353881 0.435116 0.129607 0.009520 -0.043327 -0.043260 0.00000 9.90618313e-01 -2.34140028e+00 1.69059616e-01 3.05343876e+02 -2.45064048e-01 2.26300578e+02 2.02522904e+00 -3.77262000e+00 1.51026000e+02 -7.6095 -0.0008 -0.0007 0.0002 6.8887 9.8266 38.6577 42.3565 66.8437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5209 42.3432 66.8302 98.6135 114.1719 123.2358 138.9898 160.9614 201.1406 210.1591 210.3730 218.4644 221.3192 239.0961 249.2838 253.3635 260.8834 271.1542 275.0550 300.4962 303.7582 308.8678 327.3911 348.9903 370.6221 373.5760 400.6256 419.4568 426.8938 465.4876 476.0605 478.7743 484.2548 515.7127 527.4796 592.5650 633.1541 649.7190 683.5363 689.5618 694.7100 725.7351 732.0863 760.3193 770.5911 811.3636 838.9809 846.6988 882.8968 888.1206 911.6276 915.9961 923.9970 930.7524 944.8204 953.7137 960.5336 961.6682 986.2186 987.9944 1006.0003 1020.4853 1045.8148 1062.2480 1085.3481 1106.4177 1115.8760 1121.4032 1134.4012 1152.9013 1157.7436 1163.1209 1195.6664 1200.0902 1218.9151 1221.1361 1243.8367 1263.4002 1271.7570 1277.2935 1300.9346 1310.6873 1312.3374 1331.3116 1333.7294 1345.4953 1348.9091 1372.5765 1378.6666 1383.8222 1390.3184 1399.0564 1400.9753 1423.5167 1457.9160 1463.2545 1464.4097 1467.9376 1473.7401 1477.4870 1478.6649 1479.1266 1482.5624 1486.4077 1488.4168 1492.5633 1494.7169 1499.4625 1544.2391 1575.2459 1617.6643 1631.2393 2975.0936 2977.9582 2979.1522 2979.5929 2980.0825 2984.1259 2985.7428 2986.6792 2988.5070 3033.0369 3035.9919 3054.2891 3069.1362 3069.4370 3073.0696 3077.1322 3082.3583 3085.4791 3091.5988 3095.0114 3099.7445 3100.2107 3105.3712 3134.9965 3136.5576 3567.5824 3.8384 3.6891 3.2132 2.8133 4.2603 3.4979 3.5558 3.3375 2.0746 1.5825 3.1159 1.0935 2.1421 1.5457 1.6284 2.0446 2.8438 1.7019 1.1651 2.7804 2.5944 3.4716 3.0237 3.1160 3.4305 1.1595 2.3483 3.3266 3.3735 3.6239 2.9110 3.8030 3.5904 3.5009 3.4733 3.9049 4.2668 4.6637 4.1361 3.3286 4.6254 4.5126 5.4706 3.6397 3.0704 2.2292 1.7143 1.6335 2.4769 2.3420 1.9922 1.6408 1.1956 1.5312 2.2202 1.4048 1.5351 1.8779 2.1228 1.6446 1.6767 1.8353 1.8320 1.8939 1.8434 2.1956 2.6071 1.8443 2.6243 1.7681 1.9285 2.4751 1.7854 2.0752 1.7598 1.7151 2.4372 1.9350 1.4873 1.5086 4.6145 1.3118 1.5024 1.6170 1.5397 1.6607 1.4000 1.1924 1.1881 1.2070 1.2216 1.3068 4.3099 4.2009 1.0664 1.0586 1.0428 1.0559 1.0718 1.0819 1.0644 1.0537 1.0593 1.0995 1.1095 1.0785 1.2988 1.7938 9.4732 6.7893 7.4061 7.8075 1.0371 1.0603 1.0546 1.0359 1.0549 1.0421 1.0636 1.0420 1.0572 1.0982 1.0996 1.1031 1.1000 1.0991 1.0992 1.0990 1.1000 1.0994 1.0984 1.1000 1.0926 1.0964 1.0992 1.0903 1.0912 1.0659 0.0034 0.0039 0.0085 0.0161 0.0327 0.0313 0.0405 0.0509 0.0495 0.0412 0.0812 0.0307 0.0618 0.0521 0.0596 0.0773 0.1140 0.0737 0.0519 0.1479 0.1410 0.1951 0.1909 0.2236 0.2776 0.0953 0.2221 0.3449 0.3622 0.4626 0.3887 0.5136 0.4961 0.5486 0.5694 0.8079 1.0078 1.1599 1.1386 0.9325 1.3153 1.4003 1.7275 1.2397 1.0742 0.8646 0.7109 0.6899 1.1376 1.0884 0.9755 0.8111 0.6014 0.7815 1.1677 0.7528 0.8345 1.0232 1.2165 0.9458 0.9998 1.1261 1.1806 1.2591 1.2794 1.5836 1.9127 1.3665 1.9897 1.3846 1.5230 1.9728 1.5039 1.7609 1.5405 1.5068 2.2216 1.8197 1.4172 1.4501 4.6014 1.3277 1.5245 1.6886 1.6137 1.7714 1.5008 1.3236 1.3305 1.3618 1.3913 1.5070 4.9840 5.0155 1.3355 1.3355 1.3176 1.3405 1.3715 1.3916 1.3712 1.3583 1.3718 1.4312 1.4482 1.4156 1.7097 2.3763 13.3099 9.9260 11.4187 12.2404 5.4086 5.5398 5.5149 5.4187 5.5198 5.4673 5.5866 5.4763 5.5633 5.9525 5.9717 6.0629 6.1048 6.1009 6.1161 6.1313 6.1577 6.1666 6.1857 6.2079 6.1853 6.2089 6.2452 6.3134 6.3250 7.9928 1.0869 0.0865 0.1532 0.4116 0.9052 0.3426 0.2769 0.2835 0.8818 1.2352 0.8403 0.1587 0.8735 1.3500 0.4653 0.5479 0.0536 0.2356 0.0059 0.7488 1.3830 0.8194 0.2509 1.5684 7.4296 109.7106 1.8285 5.6412 3.9242 4.9557 6.3932 2.7873 2.0578 0.8716 17.1821 15.3665 2.1335 1.4660 11.4358 1.9463 4.7092 0.0504 4.7717 2.8340 1.4211 4.9312 8.3969 18.0031 2.3673 3.0628 7.1158 17.3321 4.6451 6.3520 3.2615 5.4923 3.4752 2.8773 15.0811 14.9920 7.9847 12.9927 2.3284 44.9869 7.3099 16.1843 1.4060 211.1970 18.2921 3.7576 8.0003 4.8864 0.9165 8.5697 8.5503 14.5458 14.0569 6.4029 5.1486 55.8455 188.1033 2.0699 8.8317 83.5846 15.6459 0.9818 0.5607 19.5398 14.7141 19.2287 16.2374 19.0538 0.8901 18.9285 0.1208 3.6036 2.2297 2.2860 7.9996 24.6072 8.8964 5.9093 17.1515 7.6421 1.5661 21.3924 4.1531 45.3953 172.8040 47.9735 47.7322 144.3748 23.2020 18.5469 30.6171 39.1688 30.8999 44.1592 42.7232 42.9488 26.7418 59.3431 26.0591 45.5156 16.8749 22.6628 77.9133 55.3161 29.0933 15.0854 27.5764 3.0468 0.8748 53.0839 35.7368 22.3965 1.5670 36.0910 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.19 0.01 0.00 -0.08 0.00 0.01 0.04 -0.01 0.00 -0.08 0.00 0.00 -0.01 -0.01 -0.04 0.11 0.00 -0.01 0.01 -0.02 -0.09 0.08 0.00 0.00 0.04 0.02 0.09 0.06 0.07 0.10 -0.16 -0.10 -0.08 -0.18 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 -0.06 -0.07 -0.09 0.07 0.06 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