Gaussian 09 GINC-KIMIK2021 CBGUSER 000245534 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.1803999999998 0 1 AuxInfo=1/0/N:12,13,14,15,19,20,21,22,18,16,17,24,23,25,10,11,8,9,6,5,7,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:49OOOOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s8;s4s9;s8;s8;s9;s9;s10;s11;s16s17;s1s12;s1s13;s2s14;s2s15;s5s17;s6s16;s7s23s24;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s20;s21;s21;s22;s22;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30331.inp" -scrdir="/scratch/" chk=000245534.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 000245534 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 19 20 21 22 10 45 11 46 23 47 24 48 25 49 10 12 13 11 14 15 16 26 17 27 19 28 29 20 30 31 21 32 33 22 34 35 18 24 18 23 36 37 38 39 40 41 42 43 44 25 25 1.4435 1.4414 1.4431 1.4417 1.4234 0.9938 1.4245 0.9936 1.3614 1.005 1.3618 1.0058 1.3916 0.996 1.5013 1.5005 1.4962 1.4997 1.5003 1.4957 1.5162 1.1205 1.5161 1.1206 1.535 1.1137 1.1113 1.5386 1.1111 1.1115 1.5353 1.1137 1.1112 1.5385 1.1109 1.112 1.4005 1.4089 1.4003 1.409 1.0947 1.1038 1.1041 1.1044 1.1039 1.1038 1.1042 1.1045 1.104 1.4088 1.4092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 10 11 23 24 25 10 10 12 11 11 14 3 3 3 8 8 16 4 4 4 9 9 17 8 8 8 19 19 28 8 8 8 20 20 30 9 9 9 21 21 32 9 9 9 22 22 34 10 10 18 11 11 18 16 16 17 1 1 1 12 12 37 1 1 1 13 13 39 2 2 2 14 14 41 2 2 2 15 15 43 5 5 17 6 6 16 7 7 23 1 2 3 4 5 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 20 22 45 46 47 48 49 12 13 13 14 15 15 8 16 26 16 26 26 9 17 27 17 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 18 24 24 18 23 23 17 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 17 25 25 16 25 25 23 24 24 112.2982 112.266 110.9663 110.8836 110.849 110.7282 108.5379 110.5058 113.9245 110.2731 110.4718 114.4053 110.4526 106.1408 111.2644 101.9239 111.1778 114.5313 111.3087 105.8494 111.0546 101.9175 111.6987 114.6104 111.1386 108.4506 108.1179 112.6703 110.4517 109.8815 107.2555 108.3622 112.7139 108.9458 109.7956 109.4418 107.5417 108.4923 108.0746 112.6673 110.3921 109.8353 107.3636 108.4247 112.7074 108.927 109.8418 109.3374 107.5569 119.8175 121.984 118.1887 119.8466 121.9061 118.2442 122.9223 118.5373 118.5375 110.3312 102.4214 109.0033 112.304 111.8829 110.4637 110.8293 108.9532 102.4424 111.6005 112.1319 110.4874 110.3094 102.4541 109.0264 112.2951 111.869 110.4572 110.8475 108.9655 102.4472 111.6055 112.1186 110.4612 119.3599 120.5595 120.0724 119.4582 120.4427 120.0991 119.7846 119.6584 120.3575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 19 22 22 22 21 21 21 45 45 45 46 46 46 47 47 48 48 49 49 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 3 3 8 8 26 26 4 4 9 9 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 24 24 10 10 18 18 11 11 23 23 11 11 18 18 5 5 17 17 6 6 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 19 19 19 20 20 20 21 21 21 22 22 22 10 10 10 11 11 11 23 23 24 24 25 25 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 24 24 24 24 18 18 18 18 23 23 23 23 25 25 25 25 25 25 25 25 12 37 38 13 39 40 14 41 42 15 43 44 8 16 26 9 17 27 17 25 16 25 23 24 3 16 26 3 16 26 19 28 29 19 28 29 20 30 31 20 30 31 4 17 27 4 17 27 21 32 33 21 32 33 22 34 35 22 34 35 18 24 18 24 18 24 18 23 18 23 18 23 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 17 36 17 36 6 25 6 25 16 36 16 36 5 25 5 25 7 24 7 24 7 23 7 23 -58.7792 -178.5181 64.4501 58.482 -64.6866 178.2654 -58.9372 -178.6736 64.276 58.5964 -64.5988 178.3755 -55.4366 65.6406 -175.6269 -52.7684 68.6391 -172.9245 -171.2484 9.7906 172.2678 -7.7747 92.7232 -92.3894 -63.2229 175.6442 48.4011 171.9826 50.8497 -76.3934 173.8681 54.0841 -64.2695 -59.2829 -179.067 62.5795 -176.4216 61.8578 -57.4266 58.6598 -63.0608 177.6548 -66.9325 172.0763 44.5462 167.6889 46.6978 -80.8323 173.4249 53.7133 -64.7439 -58.9896 -178.7013 62.8415 -176.2957 61.886 -57.4008 58.3157 -63.5027 177.2106 135.4941 -43.3425 -106.4268 74.7365 22.5537 -156.283 137.2168 -42.1362 -104.8691 75.778 24.5059 -154.847 58.1253 171.6996 -63.4113 176.4391 -69.9867 54.9024 -65.4284 48.1459 173.035 -57.358 64.2692 -171.1609 66.1373 -172.2355 -47.6656 -176.0393 -54.4121 70.1578 58.0577 171.6535 -63.4838 176.3094 -70.0948 54.7679 -65.49 48.1059 172.9686 -57.1827 64.4763 -170.9947 66.3747 -171.9664 -47.4374 -175.8183 -54.1593 70.3697 -178.6078 0.7687 0.2727 179.6492 1.2651 -178.6926 -177.5898 2.4526 179.3322 -0.0443 -1.2913 179.3322 -0.0165 178.9496 -179.3795 -0.4134 -3.0832 -177.9343 177.9633 3.1122 1.028 175.8856 -179.0148 -4.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 16373 LenP2D= 50207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00371 0.00581 0.00583 0.00669 0.00751 0.00777 0.00834 0.00941 0.01135 0.01227 0.01285 0.01397 0.01492 0.01546 0.01813 0.01829 0.01976 0.01980 0.02031 0.02061 0.02080 0.02093 0.02143 0.02546 0.03086 0.03136 0.03152 0.04320 0.04420 0.04885 0.04965 0.05036 0.05057 0.05401 0.05453 0.05462 0.05705 0.05716 0.06219 0.06224 0.06257 0.06383 0.06417 0.07053 0.07350 0.08299 0.08523 0.08680 0.08692 0.08730 0.08792 0.08812 0.08832 0.09083 0.09237 0.10850 0.10863 0.11565 0.11625 0.11630 0.11938 0.13229 0.13251 0.15095 0.15463 0.15745 0.15993 0.16001 0.16028 0.16162 0.16206 0.16298 0.16997 0.18181 0.18633 0.19118 0.19314 0.20349 0.21599 0.22174 0.23703 0.23713 0.24448 0.24520 0.24915 0.24993 0.24996 0.26773 0.27570 0.27593 0.28153 0.28817 0.28905 0.29106 0.30923 0.31209 0.31332 0.31491 0.31613 0.31840 0.32178 0.32193 0.32303 0.32325 0.32411 0.32463 0.32494 0.32520 0.32803 0.33065 0.33198 0.33215 0.33228 0.33250 0.33254 0.33263 0.33283 0.33427 0.33676 0.34277 0.37972 0.38185 0.38253 0.38581 0.40015 0.41273 0.41744 0.41864 0.44017 0.44517 0.45389 0.45423 0.46685 0.46797 0.47164 0.48543 0.48859 0.50333 0.51329 0.52587 RFO step: Lambda=-5.26407080D-08. 1 2 0.00126853 0.00000084 0.00000058 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.78656 2.78113 2.78565 2.78163 2.76736 1.88397 2.76819 1.88313 2.65116 1.87823 2.65521 1.87952 2.71486 1.87680 2.80687 2.81521 2.80683 2.80611 2.81506 2.80726 2.88133 2.10823 2.88173 2.10844 2.89989 2.08513 2.11424 2.90825 2.11410 2.08602 2.90029 2.08537 2.11432 2.90777 2.11414 2.08556 2.67237 2.67594 2.67163 2.67600 2.07346 2.08349 2.10013 2.10100 2.08388 2.08355 2.10027 2.10086 2.08370 2.66656 2.66689 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0.00007 -0.00043 -0.00035 -0.00017 -0.00009 2.78655 2.78113 2.78561 2.78165 2.76735 1.88400 2.76823 1.88314 2.65119 1.87831 2.65523 1.87959 2.71513 1.87685 2.80700 2.81530 2.80694 2.80619 2.81512 2.80734 2.88126 2.10824 2.88160 2.10843 2.89988 2.08513 2.11422 2.90825 2.11411 2.08603 2.90030 2.08539 2.11429 2.90778 2.11412 2.08557 2.67233 2.67598 2.67163 2.67602 2.07346 2.08350 2.10013 2.10100 2.08388 2.08356 2.10026 2.10086 2.08369 2.66651 2.66682 1.91340 1.91278 1.85319 1.85458 1.90554 1.89827 1.92491 1.94520 2.03026 1.92547 1.94461 2.03387 1.92773 1.90153 1.94759 1.79735 1.96352 1.95137 1.89603 1.90137 1.94939 1.79637 1.96493 1.95087 1.89426 1.91224 1.89191 1.93612 1.92894 1.90551 1.88912 1.90419 1.95196 1.91512 1.90130 1.90671 1.88406 1.91346 1.89164 1.93618 1.92849 1.90511 1.88896 1.90481 1.95282 1.91577 1.90034 1.90527 1.88424 2.11466 2.11830 2.04879 2.11566 2.11816 2.04914 2.16024 2.06148 2.06127 1.94029 1.84045 1.91411 1.94123 1.91192 1.91472 1.94840 1.91447 1.84025 1.90537 1.93777 1.91678 1.94009 1.84102 1.91424 1.94059 1.91238 1.91439 1.94852 1.91445 1.84039 1.90632 1.93724 1.91607 2.10143 2.08695 2.09448 2.10448 2.08460 2.09407 2.07926 2.08256 2.11592 -1.00423 -3.11000 1.11276 1.00743 -1.10688 3.11338 -1.00636 -3.11160 1.11116 1.01020 -1.10537 3.11566 -1.12654 1.05201 3.08271 -1.10456 1.07693 3.10584 -2.95152 0.21757 2.93350 -0.21698 1.65759 -1.59458 -1.10268 3.01133 0.87218 2.95273 0.78355 -1.35560 2.97817 0.87189 -1.19999 -1.02187 -3.12815 1.08316 -3.03028 1.14835 -0.94190 1.01547 -1.08909 3.10385 -1.12060 2.99021 0.85271 2.92896 0.75659 -1.38091 2.97707 0.87078 -1.20076 -1.01665 -3.12294 1.08871 -3.03100 1.14786 -0.94360 1.01036 -1.09396 3.09776 2.27435 -0.80815 -1.86532 1.33537 0.30469 -2.77780 2.31877 -0.79934 -1.81870 1.34637 0.35035 -2.76776 1.01628 3.06155 -1.10200 3.09992 -1.13799 0.98165 -1.10725 0.93802 3.05766 -1.01635 1.10324 -3.06432 1.11897 -3.04462 -0.92900 -3.10993 -0.99034 1.12528 1.01457 3.06002 -1.10405 3.09837 -1.13937 0.97975 -1.10954 0.93591 3.05503 -1.01495 1.10533 -3.06283 1.12122 -3.04168 -0.92665 -3.10883 -0.98855 1.12648 -3.07468 0.04549 0.01009 3.13025 -0.01313 3.13740 -3.09777 0.05276 3.13582 0.01566 -0.02835 3.13467 -0.01119 3.10278 -3.13017 -0.01620 -0.06083 -3.08966 3.10816 0.07932 0.02350 3.05212 -3.12693 -0.09831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000009 0.005303 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000535e-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 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 19 20 21 22 10 45 11 46 23 47 24 48 25 49 10 12 13 11 14 15 16 26 17 27 19 28 29 20 30 31 21 32 33 22 34 35 18 24 18 23 36 37 38 39 40 41 42 43 44 25 25 1.4746 1.4717 1.4741 1.472 1.4644 0.997 1.4649 0.9965 1.4029 0.9939 1.4051 0.9946 1.4366 0.9932 1.4853 1.4897 1.4853 1.4849 1.4897 1.4855 1.5247 1.1156 1.5249 1.1157 1.5346 1.1034 1.1188 1.539 1.1187 1.1039 1.5348 1.1035 1.1189 1.5387 1.1188 1.1036 1.4142 1.416 1.4138 1.4161 1.0972 1.1025 1.1113 1.1118 1.1027 1.1026 1.1114 1.1117 1.1026 1.4111 1.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 21 10 11 23 24 25 10 10 12 11 11 14 3 3 3 8 8 16 4 4 4 9 9 17 8 8 8 19 19 28 8 8 8 20 20 30 9 9 9 21 21 32 9 9 9 22 22 34 10 10 18 11 11 18 16 16 17 1 1 1 12 12 37 1 1 1 13 13 39 2 2 2 14 14 41 2 2 2 15 15 43 5 5 17 6 6 16 7 7 23 1 2 3 4 5 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 20 22 45 46 47 48 49 12 13 13 14 15 15 8 16 26 16 26 26 9 17 27 17 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 18 24 24 18 23 23 17 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 17 25 25 16 25 25 23 24 24 109.6297 109.5939 106.1778 106.2597 109.1856 108.7628 110.3055 111.4519 116.3447 110.3293 111.4177 116.5348 110.4541 108.949 111.5886 102.9789 112.5052 111.8085 108.6293 108.9439 111.6934 102.9255 112.5841 111.7762 108.5257 109.5636 108.3957 110.9314 110.521 109.1786 108.24 109.0984 111.842 109.7257 108.9361 109.2482 107.9501 109.6344 108.3806 110.9349 110.4957 109.1553 108.2281 109.1385 111.8889 109.7638 108.8817 109.164 107.959 121.1555 121.3736 117.3888 121.2166 121.3629 117.4074 123.771 118.1142 118.1037 111.1699 105.4496 109.6716 111.2239 109.5444 109.7064 111.6351 109.6924 105.4381 109.1706 111.024 109.824 111.1601 105.4813 109.6781 111.1873 109.5707 109.6878 111.6439 109.6913 105.4465 109.2258 110.992 109.7815 120.4002 119.5733 120.0073 120.5782 119.437 119.9828 119.1354 119.3227 121.2293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 19 19 19 22 22 22 21 21 21 45 45 45 46 46 46 47 47 48 48 49 49 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 3 3 8 8 26 26 4 4 9 9 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 24 24 10 10 18 18 11 11 23 23 11 11 18 18 5 5 17 17 6 6 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 19 19 19 20 20 20 21 21 21 22 22 22 10 10 10 11 11 11 23 23 24 24 25 25 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 24 24 24 24 18 18 18 18 23 23 23 23 25 25 25 25 25 25 25 12 37 38 13 39 40 14 41 42 15 43 44 8 16 26 9 17 27 17 25 16 25 23 24 3 16 26 3 16 26 19 28 29 19 28 29 20 30 31 20 30 31 4 17 27 4 17 27 21 32 33 21 32 33 22 34 35 22 34 35 18 24 18 24 18 24 18 23 18 23 18 23 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 17 36 17 36 6 25 6 25 16 36 16 36 5 25 5 25 7 24 7 24 7 23 7 -57.5374 -178.1879 63.7565 57.7257 -63.417 178.3849 -57.6571 -178.2775 63.668 57.8774 -63.3399 178.508 -64.5625 60.2635 176.607 -63.3285 61.6678 177.908 -169.0708 12.5224 168.0661 -12.4581 94.951 -91.3892 -63.2433 172.4697 49.9072 169.0861 44.799 -77.7634 170.607 49.9267 -68.7826 -58.5449 -179.2252 62.0655 -173.5992 65.8195 -53.9452 58.1806 -62.4006 177.8347 -64.19 171.3363 48.8756 167.8258 43.3521 -79.1087 170.5701 49.8875 -68.7999 -58.2465 -178.9291 62.3835 -173.6616 65.7685 -54.063 57.886 -62.6839 177.4846 130.3035 -46.3146 -106.8794 76.5024 17.4558 -159.1624 132.8937 -45.7585 -104.1588 77.189 20.1136 -158.5386 58.221 175.4052 -63.1475 177.6023 -65.2134 56.2339 -63.4486 53.7357 175.183 -58.2334 63.2122 -175.5715 64.1131 -174.4413 -53.2251 -178.1824 -56.7369 64.4794 58.1266 175.321 -63.2613 177.5182 -65.2874 56.1303 -63.5769 53.6174 175.0352 -58.1496 63.3377 -175.4831 64.2454 -174.2673 -53.0881 -178.1186 -56.6313 64.5479 -176.1614 2.6023 0.5868 179.3505 -0.7707 179.7563 -177.5114 3.0156 179.6642 0.9003 -1.6322 179.604 -0.6212 177.7786 -179.3229 -0.923 -3.5113 -177.0462 178.0756 4.5407 1.3709 174.8939 -179.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:12,13,14,15,19,20,21,22,18,16,17,24,23,25,10,11,8,9,6,5,7,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:49OOOOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s8;s4s9;s8;s8;s9;s9;s10;s11;s16s17;s1s12;s1s13;s2s14;s2s15;s5s17;s6s16;s7s23s24;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s20;s21;s21;s22;s22;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.361195 0.000000 5.012342 8.282664 0.000000 8.426948 5.019658 7.162105 0.000000 8.585701 5.745425 6.375388 2.693255 0.000000 5.739455 8.511441 2.709978 6.388094 4.809077 0.000000 7.756445 7.762498 5.184259 5.173775 2.793222 2.788087 0.000000 2.851425 9.047262 2.338412 6.713160 6.420937 3.259656 5.485180 0.000000 9.106339 2.851081 6.652386 2.333484 3.268785 6.401008 5.502381 6.915131 0.000000 4.278741 7.759329 1.423390 6.089724 5.705969 2.883532 4.980001 1.501326 5.848323 0.000000 7.849756 4.279116 6.066864 1.424460 2.879523 5.704267 4.980301 5.877025 1.499724 5.042070 0.000000 2.445331 10.006667 2.825314 8.031277 7.880612 4.448862 6.898129 1.500474 8.094435 2.466506 7.117039 0.000000 2.454013 9.056649 3.702996 6.064162 6.204762 4.079692 5.716241 1.496194 6.695379 2.512858 5.440284 2.458817 0.000000 10.052272 2.444888 7.934170 2.858126 4.496450 7.855429 6.935058 8.070551 1.500294 7.054855 2.464535 9.165954 7.711035 0.000000 9.072653 2.454420 5.949163 3.696437 4.029039 6.114813 5.667990 6.654803 1.495677 5.374300 2.517909 7.694951 6.734998 2.460925 0.000000 5.155497 6.857968 2.426958 4.792930 4.190459 2.392999 3.709457 2.489451 4.673865 1.516157 3.834776 3.816432 2.912223 5.992644 4.407181 0.000000 6.911819 5.150050 4.779789 2.424720 2.391555 4.188942 3.709942 4.687473 2.495785 3.834454 1.516076 6.027721 4.458814 3.816278 2.894942 2.460444 0.000000 5.805101 5.774618 3.602932 3.610571 3.655026 3.655510 4.168757 3.462350 3.456026 2.524234 2.524334 4.709580 3.403882 4.677662 3.383889 1.400494 1.400259 0.000000 1.443466 11.357586 4.155933 8.899564 8.754213 5.231897 7.615836 2.462856 9.271047 3.805347 8.156638 1.535033 2.876788 10.326049 9.021435 4.951822 7.068334 5.848936 0.000000 1.441388 10.553884 4.784849 7.225449 7.329528 4.938703 6.602518 2.460974 8.113198 3.837010 6.784743 2.868709 1.538628 9.094682 8.241846 4.316050 5.828122 4.889588 2.395842 0.000000 11.392891 1.443072 8.794144 4.169199 5.279368 8.727164 7.665811 9.242388 2.463552 8.092794 3.803610 10.313003 9.035827 1.535272 2.877662 7.038426 4.959200 5.827137 11.556494 10.464424 0.000000 10.563177 1.441654 7.107754 4.772223 4.907684 7.250910 6.583743 8.071554 2.461451 6.720684 3.839645 9.067019 8.243028 2.869188 1.538536 5.789629 4.313924 4.880396 10.440157 9.754782 2.395285 0.000000 7.385818 5.808912 5.049452 2.920029 1.361355 3.688637 2.422646 5.098462 3.237158 4.344734 2.557706 6.542753 4.989877 4.636267 3.665599 2.829111 1.409013 2.411098 7.473234 6.202347 5.575918 4.829001 0.000000 5.801061 7.344951 2.933042 5.054290 3.689947 1.361789 2.421403 3.220841 5.092321 2.558613 4.343433 4.607767 3.698121 6.530018 4.928950 1.408865 2.827838 2.410474 5.539192 4.836349 7.466793 6.161315 2.444845 0.000000 6.873116 6.902614 4.294571 4.273127 2.405894 2.405177 1.391632 4.484106 4.513863 3.846233 3.845139 5.930357 4.650105 5.963449 4.638574 2.441714 2.441208 2.777663 6.785419 5.738386 6.839923 5.761997 1.408824 1.409177 0.000000 4.608705 7.353285 1.985122 6.187472 6.177513 3.928262 5.840071 2.215065 5.703304 1.120534 5.003987 2.706096 2.979193 6.763323 5.099355 2.188394 4.048035 2.662012 4.177055 4.354062 7.776781 6.421788 4.845176 3.453815 4.610608 0.000000 7.453897 4.617030 6.179581 1.985947 3.920167 6.183331 5.835309 5.743178 2.214618 5.015851 1.120562 6.851565 5.155428 2.679178 3.021564 4.054468 2.186195 2.665781 7.863434 6.479116 4.160000 4.381746 3.447885 4.846380 4.600445 4.803928 0.000000 3.409460 10.185511 2.399055 8.620807 8.223758 4.357999 7.009211 2.128634 8.452393 2.642228 7.619509 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3.402206 1.103872 7.257905 6.402703 2.530137 3.813631 2.975723 3.865661 2.169581 8.599781 7.903607 4.165281 3.071558 3.810072 3.333815 4.740773 4.224802 3.745922 1.797579 0.000000 10.411749 3.437471 8.571430 2.458837 4.497198 8.302737 7.133229 8.508880 2.115091 7.619538 2.608846 9.629354 8.055392 1.103533 3.391626 6.460721 4.087688 5.110414 10.740649 9.377501 2.181587 3.855330 4.808273 6.911983 6.205100 7.360827 2.810442 10.097869 9.383728 7.681066 7.368497 0.000000 9.945840 2.763726 7.897293 3.448603 5.344224 8.223930 7.621328 7.996559 2.159163 6.999256 2.805581 8.919141 7.699146 1.118852 2.735337 6.111674 4.147253 4.740541 10.150889 9.114339 2.175833 3.292293 5.218786 6.858940 6.485012 6.505380 2.553271 9.316797 8.524972 7.179054 7.226580 1.800567 0.000000 8.898773 2.775871 5.797116 4.240106 4.923114 6.500647 6.429780 6.500504 2.167397 5.225135 2.880085 7.350152 6.662950 2.750963 1.118753 4.508729 3.295968 3.433000 8.752901 8.194084 3.314669 2.175651 4.336352 5.293445 5.239801 4.713006 2.913725 7.498874 7.067424 6.321197 6.329117 3.753957 2.566904 0.000000 8.739141 3.432573 5.130183 4.020566 3.631694 5.232270 4.844530 6.082623 2.129222 4.751360 2.754100 7.143912 6.381691 3.403585 1.103629 3.728584 2.528885 2.945488 8.501273 7.882527 3.865099 2.168088 3.058634 4.079316 3.823661 4.612974 3.353901 7.207602 7.138906 6.345001 5.880506 4.225327 3.751322 1.797500 0.000000 5.820885 5.768759 3.920624 3.939618 4.598877 4.602731 5.306051 3.640091 3.614160 2.741322 2.741735 4.617868 3.543070 4.583268 3.502416 2.160120 2.159653 1.097227 5.854509 5.062085 5.813958 5.018583 3.408768 3.408923 3.869979 2.377889 2.387460 5.068750 4.404870 3.207195 3.284752 5.047241 4.359632 3.146882 3.262296 0.000000 2.063048 12.221110 4.907429 9.964710 9.933814 6.269746 8.773805 3.438043 10.210775 4.633429 9.169842 2.189848 3.857812 11.215616 9.908041 5.922109 8.111265 6.806430 1.102535 3.333965 12.444134 11.299515 8.586718 6.599623 7.895878 4.810511 8.776810 2.572606 2.486721 4.095491 4.896575 11.577690 10.876405 9.455802 9.323869 6.645630 0.000000 2.124334 11.903664 4.239212 9.335246 8.891207 4.891828 7.386569 2.743021 9.705936 4.058139 8.636903 2.175086 3.293253 10.862165 9.470746 5.117796 7.397485 6.220361 1.111342 2.687725 12.069060 10.854766 7.596354 5.448537 6.706320 4.644194 8.447119 2.494026 3.096715 4.002502 4.088803 11.177258 10.701804 9.216158 8.754627 6.354779 1.810249 0.000000 2.122449 11.187114 4.878163 7.713040 7.421816 4.454002 6.208529 2.730673 8.623769 4.091949 7.347276 3.277544 2.174471 9.732963 8.760354 4.467387 6.196966 5.316372 2.684636 1.111804 11.060060 10.229506 6.289492 4.641396 5.548350 4.819474 7.207278 4.076385 3.980586 3.094266 2.476309 9.826586 9.687563 8.665013 8.129971 5.604061 3.672295 2.483392 0.000000 2.060585 11.054425 5.816437 7.324275 7.690045 5.711995 7.111836 3.430672 8.461547 4.692364 7.078414 3.846868 2.191391 9.353018 8.770309 4.985467 6.237298 5.401829 3.334786 1.102741 10.790904 10.299368 6.619451 5.493238 6.242268 5.098121 6.710937 4.887999 4.073884 2.480781 2.550373 9.341110 9.178592 8.560570 8.345917 5.424093 4.112244 3.674170 1.812103 0.000000 12.318628 2.063078 9.769589 4.915586 6.299129 9.867971 8.787853 10.189204 3.438600 9.068455 4.632575 11.171942 9.991409 2.189595 3.859044 8.057686 5.922373 6.775956 12.453556 11.423587 1.102566 3.333844 6.614962 8.547655 7.922945 8.645253 4.800838 11.465286 10.845036 9.568922 9.427557 2.572462 2.485286 4.099496 4.896549 6.600543 13.207467 12.926820 11.900826 11.510837 0.000000 12.007373 2.124051 9.158728 4.240705 4.929147 8.836329 7.412453 9.698433 2.745840 8.553058 4.059671 10.831583 9.568289 2.175662 3.293651 7.358298 5.128019 6.203564 12.087180 10.987894 1.111414 2.686196 5.474302 7.569607 6.749485 8.337525 4.638540 11.079136 10.684783 9.342766 8.876406 2.493688 3.096917 4.004808 4.087066 6.325374 12.934688 12.414844 11.307269 11.137115 1.810126 0.000000 11.176311 2.122604 7.479494 4.872232 4.471401 7.307982 6.214839 8.540052 2.733186 7.214281 4.095024 9.616731 8.774706 3.277399 2.174906 6.127698 4.477028 5.293382 10.971312 10.254176 2.683213 1.111728 4.657098 6.226446 5.595270 7.066692 4.826525 9.645586 9.593329 8.713418 8.176959 4.074661 3.982566 3.093919 2.474796 5.574728 11.798186 11.195410 10.465290 10.641518 3.671049 2.480835 0.000000 10.957065 2.060850 7.019264 5.814257 5.713030 7.524704 7.091648 8.305561 3.430763 6.884469 4.693951 9.155913 8.711905 3.847339 2.190689 6.127994 4.981741 5.356362 10.614642 10.241863 3.334172 1.102645 5.490016 6.517641 6.266954 6.513990 5.109099 9.076889 9.006694 8.539499 8.324420 4.887707 4.077424 2.478297 2.548696 5.374406 11.317445 10.936719 10.558316 10.716944 4.112474 3.672344 1.811491 0.000000 5.226224 8.814494 0.996955 7.421423 6.284348 2.039628 4.693378 2.585209 7.011785 1.987964 6.413143 3.260504 3.911653 8.370975 6.412055 2.623917 4.994147 3.968890 4.315474 4.819325 9.238212 7.538094 4.982445 2.642183 3.994207 2.854437 6.602946 2.831458 4.026932 4.600511 4.034879 8.923060 8.425458 6.376330 5.468170 4.465970 5.104592 4.096242 4.633696 5.824140 10.222927 9.456665 7.743856 7.471051 0.000000 9.065437 5.214374 7.419615 0.996508 2.041734 6.336369 4.709654 7.149167 2.576126 6.464718 1.989042 8.509672 6.633208 3.258746 3.898118 5.035661 2.638392 3.994483 9.427319 7.801873 4.308119 4.801825 2.658299 5.023552 4.005077 6.625897 2.854971 9.013903 8.569970 6.615664 5.696721 2.835361 4.029752 4.594434 4.017209 4.488682 10.411932 9.632368 7.989032 7.785135 5.100787 4.085714 4.612616 5.805987 7.480520 0.000000 9.153039 6.449191 6.658463 3.756305 0.993919 4.760219 2.282151 6.889063 4.185122 6.164053 3.894532 8.345136 6.789613 5.415169 4.757132 4.664123 3.257008 4.382087 9.210963 7.851678 6.031394 5.456917 1.967888 3.854013 2.454278 6.715803 4.939356 8.606715 8.755534 7.216875 5.805015 5.390735 6.261643 5.678075 4.203370 5.354414 10.269465 9.090195 7.656868 8.115550 7.043447 5.540487 4.882468 6.191246 6.369218 2.943617 0.000000 6.646111 8.887717 3.666366 6.738928 4.751056 0.994599 2.279463 4.290145 6.765169 3.895138 6.153889 5.485533 4.952271 8.240490 6.540997 3.255682 4.652337 4.375426 6.162437 5.700138 9.036940 7.545149 3.842521 1.965317 2.446744 4.914144 6.737559 5.395927 6.322097 5.848010 4.436362 8.574809 8.647870 6.963043 5.516000 5.348499 7.152856 5.678444 5.150257 6.464559 10.107166 8.926731 7.356549 7.740187 2.847494 6.448572 4.449843 0.000000 7.713194 8.600633 5.757307 5.453199 3.172511 3.142939 0.993160 5.714096 6.152108 5.417665 5.436757 7.145325 5.719465 7.515214 6.476091 4.198956 4.219421 4.668050 7.699488 6.418714 8.347126 7.440718 2.945757 2.924044 2.010123 6.317066 6.222021 7.379434 7.835229 6.499369 4.788031 7.539107 8.146970 7.154450 5.659424 5.747603 8.785868 7.318489 5.903060 6.804705 9.379781 8.019376 7.034458 7.971140 5.146185 4.921980 2.647399 2.622919 0.000000 0.3674255 0.1029910 0.0972194 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= 286 286 286 286 287 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 19701 NPrTT= 100278 LenC2= 16269 LenP2D= 49865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 287 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1258.14633623241 -1258.21386893270 -0.067532700288 -1258.49780176520 -0.283932832503 -1258.51628172118 -0.018479955976 -1258.52485223799 -0.008570516811 -1258.52576107405 -0.000908836064 -1258.52580967944 -0.000048605387 -1258.52581810725 -0.000008427815 -1258.52597741929 -0.000159312031 -1258.52598230554 -0.000004886256 -1258.52598127974 0.000001025800 -1258.52598259629 -0.000001316548 -1258.52598262043 -0.000000024137 -1258.52598262175 -0.000000001325 -1258.52598262179 -0.000000000041 -1258.52598262193 -0.000000000134 -1258.52598262 16 1.253499613068e+03 -7.705924093157e+03 2.813878938720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 2.36510360e-01 2.09255998e+00 3.66382782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 7 7 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 0.010819474 -0.013618148 0.010492767 -0.010225802 -0.014099677 -0.010440076 0.003836857 0.002067588 -0.032773815 -0.004770845 0.003687235 0.033560398 -0.021838323 0.030369876 0.009554628 0.021203703 0.029580232 -0.013607848 0.003919072 0.028932577 0.005747632 -0.006412516 -0.014276238 0.005078651 0.006901332 -0.014623436 -0.004903921 0.009490456 0.008828710 0.004675421 -0.009898049 0.008961682 -0.005349477 0.005087228 0.010873332 -0.008617372 0.000004563 0.012425621 0.001870461 -0.005325995 0.010989749 0.008236281 0.000109347 0.012351978 -0.002464662 0.002349553 -0.009396496 0.001011568 -0.002175243 -0.009130831 0.000146095 0.000236270 -0.002056829 0.000423043 0.002560509 -0.008342306 -0.005161666 -0.005387855 -0.004835836 0.007647685 -0.002505230 -0.008298218 0.005323995 0.005709408 -0.004527562 -0.007470856 0.014794127 -0.013393121 -0.009090013 -0.015692463 -0.012446837 0.008420420 -0.001004275 -0.029881401 -0.000922432 0.000576635 0.001915803 0.008276524 -0.000435872 0.001425247 -0.008509361 -0.001196892 -0.001262063 0.005929386 -0.002050503 -0.002637338 0.002822018 0.000490354 -0.003776808 -0.000379383 0.003079628 -0.002901532 -0.001614800 0.001382727 -0.001148958 -0.005564316 0.002162618 -0.002579685 -0.002758734 -0.000460590 -0.003741796 0.000130137 -0.003300144 -0.003378790 0.001723352 -0.000038224 -0.001442388 -0.000022359 -0.000248617 0.002751665 -0.007088135 -0.000049268 0.004376316 -0.005059272 -0.003326134 0.006014378 0.000100882 -0.005333651 0.005123229 0.001469994 0.000005830 0.002796456 0.007073253 -0.000210853 0.004386163 0.004990046 0.003141635 0.005967535 -0.000074525 0.005231815 0.005316506 -0.001307531 -0.004357167 -0.000735809 0.006259192 0.004459953 -0.001444408 -0.006138619 -0.000522622 -0.009752172 0.000954598 0.000866466 -0.010199520 0.000425991 -0.001652429 0.004786325 -0.003025242 0.033560398 0.009122375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.54409523759 -1258.54410940039 -0.000014162805 -1258.54410906763 0.000000332761 -1258.54410956514 -0.000000497510 -1258.54410957010 -0.000000004962 -1258.54410957257 -0.000000002467 -1258.54410957271 -0.000000000145 -1258.54410957272 -0.000000000009 -1258.54410957 8 1.252776787975e+03 -7.660821911186e+03 2.791543412978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85935 0.94998 0.90149 1.19316 1.21101 0.99623 0.38649 0.39862 0.21850 1.13243 0.85935 0.94996 0.90151 1.18406 1.20920 1.00721 0.37570 0.39957 0.22832 1.13236 0.85944 0.94643 0.90989 1.30383 1.07940 1.05645 0.50008 0.29036 0.35281 1.13235 0.85944 0.94625 0.90966 1.29524 1.07203 1.07271 0.49333 0.28533 0.36605 1.13227 0.85948 0.94319 0.90409 1.17078 1.03725 1.25424 0.41279 0.25499 0.48871 1.13228 0.85947 0.94428 0.90634 1.16137 1.04376 1.25389 0.40874 0.25709 0.48334 1.13231 0.85950 0.94136 0.91925 1.27779 1.00690 1.16356 0.48709 0.28895 0.40921 1.15943 0.83083 0.83181 0.75354 0.93724 1.16785 0.90200 0.12315 0.35382 0.04198 1.15942 0.83084 0.83143 0.75350 0.93957 1.16908 0.89933 0.12467 0.35448 0.04048 1.17447 0.81393 0.73896 0.64795 0.83979 0.93367 0.75071 0.09781 0.22186 0.06515 1.17447 0.81392 0.73898 0.64823 0.83904 0.92624 0.75863 0.09982 0.21629 0.06770 1.17431 0.81418 0.73322 0.61091 0.83899 0.87109 0.93259 0.04246 0.15962 0.15940 1.17431 0.81420 0.73322 0.61810 0.91012 0.93981 0.79037 0.10033 0.21417 0.05239 1.17431 0.81418 0.73321 0.61089 0.83764 0.87471 0.93002 0.04823 0.16350 0.15129 1.17431 0.81420 0.73325 0.61872 0.91050 0.93856 0.79150 0.10435 0.21180 0.04912 1.17428 0.81386 0.74592 0.41455 0.89793 0.88418 0.83882 -0.04508 -0.34367 0.16406 1.17428 0.81386 0.74586 0.41807 0.89901 0.88497 0.83647 -0.05656 -0.33263 0.17334 1.17436 0.81389 0.74630 0.59699 0.87919 0.94194 0.79852 0.25105 0.25892 0.24762 1.17441 0.81414 0.74381 0.61971 0.91502 0.96112 0.71000 0.13597 0.19979 0.05285 1.17441 0.81413 0.74390 0.61509 0.80354 0.86597 0.91582 0.06995 0.14932 0.16658 1.17441 0.81414 0.74375 0.61982 0.91320 0.95835 0.71475 0.13717 0.19890 0.05209 1.17441 0.81413 0.74383 0.61576 0.80019 0.87013 0.91516 0.07008 0.15265 0.16362 1.17439 0.81375 0.76340 0.38058 0.80742 0.91573 0.82357 0.05739 -0.04437 0.18704 1.17439 0.81376 0.76329 0.38171 0.80634 0.92086 0.81921 0.09165 -0.02717 0.15695 1.17426 0.81397 0.74504 0.37416 0.93592 0.72389 0.92407 0.16492 0.03637 0.26644 0.51595 0.26507 0.51579 0.26721 0.50961 0.24182 0.50987 0.30094 0.51009 0.29374 0.51363 0.26140 0.50978 0.24264 0.50989 0.30082 0.51020 0.29463 0.51343 0.25793 0.51365 0.23355 0.51578 0.26927 0.51214 0.29521 0.51194 0.29834 0.51572 0.27054 0.51581 0.26958 0.51214 0.29568 0.51193 0.29710 0.51566 0.26980 0.47223 0.15162 0.47259 0.14993 0.47031 0.14594 0.47131 0.14791 0.47491 0.14132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O N N 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 -0.247254 -0.247319 -0.431038 -0.432390 -0.457779 -0.450556 -0.485912 -0.101657 -0.102797 -0.284295 -0.283323 -0.336762 -0.347010 -0.337996 -0.346317 0.455140 0.443338 -0.708774 -0.326826 -0.318699 -0.326566 -0.319971 0.121107 0.099013 -0.159043 0.218981 0.217009 0.248567 0.189192 0.196174 0.224969 0.247581 0.189289 0.195177 0.228643 0.252799 0.214947 0.192652 0.189719 0.213742 0.214616 0.192185 0.190969 0.214541 0.376147 0.377489 0.383752 0.380778 0.383768 0.00000 2.16088115e-01 2.07474105e+00 3.32476492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5492 5.2735 0.8451 5.3689 -173.2172 -127.5603 -160.4455 2.7204 -7.5257 3.7023 -19.4762 26.1807 -6.7045 2.7204 -7.5257 3.7023 -20.8124 123.5274 1.3849 11.5329 91.9180 -0.2324 6.4007 36.6365 24.3302 33.3352 -12141.6590 -1785.5434 -1593.0408 11.5091 -734.6450 67.4306 75.5816 199.1867 -35.2961 -2279.9512 -2207.0271 -564.9585 -10.4850 -114.9669 16.5671 0 -1258.5441096 6.764E-9 1.847E-5 -14.4800886,19.4646966,-4.9846081,2.0225807,-5.5951899,2.7525988 C01 [X(C16H24N2O7)] 0.2160881 2.074741 0.3324765 @ -0.000005577 0.000001962 0.000000772 0.000003425 -0.000008431 0.000014444 -0.000006206 0.000009122 0.000000827 0.000000359 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-0.000005221 0.000001864 0.000007993 -0.000004050 0.000000421 0.000003830 -0.000006362 0.000011052 -0.000000888 0.000000024 0.000005236 -0.000005394 0.000002324 -0.000003471 -0.000006133 -0.000000676 0.000000319 0.000002410 0.000004125 -0.000000564 0.000007366 -0.000000022 -0.000001933 0.000007504 -0.000001717 -0.000000739 0.000003788 0.000000133 0.000000393 0.000003832 -0.000002707 -0.000003498 -0.000005714 0.000000580 -0.000005747 -0.000006166 0.000002240 -0.000005171 -0.000001610 -0.000002517 -0.000004168 -0.000001905 0.000010980 0.000004263 -0.000001617 -0.000008181 -0.000003184 0.000002062 0.000012262 0.000025515 -0.000001824 -0.000008026 0.000028102 0.000000552 0.000023750 -0.000006042 0.000021749 332.1803999999998 AuxInfo=1/0/N:12,13,14,15,19,20,21,22,18,16,17,24,23,25,10,11,8,9,6,5,7,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:49OOOOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s8;s4s9;s8;s8;s9;s9;s10;s11;s16s17;s1s12;s1s13;s2s14;s2s15;s5s17;s6s16;s7s23s24;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s20;s21;s21;s22;s22;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245534 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H24N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1803999999998 0 1 AuxInfo=1/0/N:12,13,14,15,19,20,21,22,18,16,17,24,23,25,10,11,8,9,6,5,7,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:49OOOOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s8;s4s9;s8;s8;s9;s9;s10;s11;s16s17;s1s12;s1s13;s2s14;s2s15;s5s17;s6s16;s7s23s24;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s20;s21;s21;s22;s22;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31136.inp" -scrdir="/scratch/" chk=000245534-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 000245534 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000181 0.000046 0.075779 0.024779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064450e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2357.9575392502 298 696 298 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:12,13,14,15,19,20,21,22,18,16,17,24,23,25,10,11,8,9,6,5,7,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:49OOOOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s8;s4s9;s8;s8;s9;s9;s10;s11;s16s17;s1s12;s1s13;s2s14;s2s15;s5s17;s6s16;s7s23s24;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s20;s21;s21;s22;s22;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.585931 0.000000 5.119610 8.346301 0.000000 8.597204 5.122468 7.251541 0.000000 8.766606 5.800818 6.438112 2.791334 0.000000 5.783144 8.652631 2.803181 6.481011 4.860419 0.000000 7.854664 7.853641 5.247682 5.246207 2.804190 2.805673 0.000000 2.900377 9.175154 2.400708 6.814356 6.535146 3.313175 5.564257 0.000000 9.263902 2.900540 6.678869 2.400663 3.322550 6.487085 5.565178 6.985797 0.000000 4.330074 7.887954 1.464423 6.172641 5.779306 2.926128 5.022414 1.485329 5.907147 0.000000 8.037329 4.330005 6.122904 1.464863 2.921167 5.781380 5.020002 5.972819 1.484931 5.115769 0.000000 2.482668 10.101555 2.896591 8.099895 7.976303 4.521157 6.979002 1.489746 8.130029 2.458465 7.181379 0.000000 2.490893 9.264784 3.764966 6.202625 6.333373 4.058869 5.746097 1.485309 6.830344 2.523967 5.600129 2.441918 0.000000 10.222624 2.482305 7.956830 2.905520 4.539806 7.934270 6.985638 8.140701 1.489664 7.114357 2.457568 9.198161 7.861267 0.000000 9.251645 2.491020 5.987485 3.764600 4.053736 6.221865 5.726001 6.747198 1.485539 5.466494 2.526420 7.758905 6.894001 2.443888 0.000000 5.215855 6.977107 2.472340 4.856086 4.255750 2.450255 3.756601 2.502949 4.724018 1.524735 3.884602 3.822444 2.921898 6.037050 4.490003 0.000000 7.059910 5.213586 4.822564 2.474412 2.446252 4.256571 3.754946 4.761898 2.503946 3.882916 1.524946 6.074445 4.572663 3.821280 2.916057 2.494248 0.000000 5.917326 5.876594 3.641933 3.659219 3.713111 3.716313 4.208825 3.505989 3.485667 2.560419 2.561035 4.729139 3.488103 4.705243 3.448499 1.414157 1.413764 0.000000 1.474584 11.489780 4.206033 9.024692 8.895029 5.278372 7.711502 2.470876 9.354713 3.799014 8.276715 1.534558 2.877032 10.413209 9.119067 4.973369 7.161423 5.904485 0.000000 1.471713 10.774145 4.836587 7.395678 7.480486 4.893837 6.633944 2.463825 8.268161 3.840032 6.970385 2.864654 1.538982 9.272171 8.407765 4.329391 5.960481 4.980816 2.407993 0.000000 11.573388 1.474103 8.832587 4.211388 5.305807 8.826434 7.724226 9.329304 2.472058 8.176394 3.799137 10.365640 9.195775 1.534767 2.877899 7.108418 4.975822 5.876663 11.654528 10.644428 0.000000 10.740159 1.471974 7.138894 4.834363 4.901984 7.350912 6.625312 8.161765 2.464413 6.814317 3.841546 9.133585 8.397813 2.864806 1.538725 5.872640 4.329349 4.943307 10.533619 9.913715 2.407280 0.000000 7.515673 5.866807 5.083480 2.979495 1.402934 3.731322 2.455426 5.167887 3.260091 4.376685 2.564864 6.593145 5.068004 4.651884 3.680506 2.853077 1.416077 2.418078 7.564477 6.300470 5.597378 4.832478 0.000000 5.859464 7.445687 2.980945 5.112204 3.731524 1.405076 2.457928 3.252980 5.136794 2.564784 4.377482 4.642003 3.687486 6.566052 4.992273 1.416045 2.852660 2.418148 5.581572 4.828676 7.524328 6.220983 2.459217 0.000000 6.952684 6.979858 4.330344 4.320213 2.431759 2.432069 1.436643 4.529150 4.546732 3.856088 3.855956 5.969835 4.663029 5.985942 4.675369 2.448304 2.448486 2.772821 6.848504 5.762702 6.878387 5.792212 1.411085 1.411257 0.000000 4.638808 7.464276 2.030518 6.208158 6.209273 3.974897 5.861231 2.163803 5.716294 1.115624 5.022214 2.668646 2.967862 6.778063 5.169018 2.157823 4.038714 2.639637 4.147107 4.342131 7.829047 6.508126 4.830718 3.438606 4.587952 0.000000 7.633159 4.638857 6.185311 2.030239 3.966886 6.225340 5.857808 5.801024 2.163138 5.042026 1.115736 6.872583 5.310840 2.659708 2.980932 4.051533 2.156738 2.646182 7.955690 6.673506 4.140989 4.349694 3.436299 4.839628 4.582159 4.763939 0.000000 3.437976 10.222681 2.447651 8.669049 8.308884 4.472684 7.116552 2.115261 8.447467 2.610312 7.646567 1.103402 3.390222 9.572007 7.900692 4.084922 6.472416 5.121356 2.181625 3.856089 10.627032 9.175004 6.914370 4.792589 6.188324 2.825834 7.419925 0.000000 2.763298 9.842404 3.434946 8.048546 8.275197 5.333167 7.624640 2.159157 8.000997 2.806292 7.078355 1.118807 2.730284 8.931820 7.618350 4.155442 6.159675 4.773932 2.175920 3.289589 10.117276 8.997720 6.895915 5.217358 6.480764 2.560800 6.612848 1.800560 0.000000 2.775513 8.945134 4.232884 6.036483 6.628501 4.934192 6.463154 2.166599 6.614030 2.876592 5.386805 2.745488 1.118734 7.482695 6.697964 3.312107 4.612008 3.489892 3.311505 2.176574 8.860209 8.219370 5.385352 4.353985 5.245592 2.895729 4.886775 3.748081 2.557185 0.000000 3.433377 8.781609 4.025564 5.343005 5.358781 3.649802 4.874605 2.128723 6.179431 2.749331 4.885559 3.402207 1.103873 7.257905 6.402703 2.530137 3.813631 2.975723 3.865661 2.169581 8.599782 7.903608 4.165282 3.071558 3.810072 3.333815 4.740774 4.224803 3.745923 1.797578 0.000000 10.411749 3.437471 8.571430 2.458838 4.497199 8.302738 7.133230 8.508880 2.115092 7.619538 2.608846 9.629354 8.055393 1.103533 3.391626 6.460722 4.087689 5.110415 10.740650 9.377502 2.181588 3.855331 4.808273 6.911983 6.205101 7.360827 2.810442 10.097870 9.383729 7.681066 7.368498 0.000000 9.945840 2.763725 7.897292 3.448604 5.344225 8.223930 7.621329 7.996560 2.159163 6.999257 2.805581 8.919141 7.699146 1.118853 2.735337 6.111674 4.147253 4.740541 10.150890 9.114340 2.175834 3.292292 5.218786 6.858940 6.485013 6.505379 2.553271 9.316798 8.524972 7.179053 7.226581 1.800567 0.000000 8.898773 2.775871 5.797115 4.240106 4.923114 6.500647 6.429780 6.500504 2.167397 5.225135 2.880085 7.350151 6.662950 2.750963 1.118753 4.508728 3.295968 3.433000 8.752902 8.194085 3.314669 2.175651 4.336351 5.293445 5.239801 4.713006 2.913725 7.498875 7.067424 6.321197 6.329117 3.753958 2.566904 0.000000 8.739141 3.432574 5.130182 4.020565 3.631694 5.232270 4.844530 6.082623 2.129222 4.751360 2.754100 7.143912 6.381691 3.403585 1.103629 3.728584 2.528885 2.945488 8.501273 7.882527 3.865099 2.168089 3.058633 4.079316 3.823661 4.612973 3.353900 7.207602 7.138906 6.345000 5.880506 4.225328 3.751322 1.797499 0.000000 5.820885 5.768758 3.920624 3.939618 4.598877 4.602732 5.306051 3.640092 3.614159 2.741322 2.741735 4.617868 3.543071 4.583268 3.502416 2.160120 2.159652 1.097227 5.854510 5.062086 5.813958 5.018582 3.408768 3.408923 3.869980 2.377889 2.387460 5.068751 4.404871 3.207195 3.284753 5.047241 4.359632 3.146881 3.262295 0.000000 2.063048 12.221110 4.907429 9.964711 9.933814 6.269746 8.773805 3.438043 10.210775 4.633429 9.169843 2.189848 3.857812 11.215616 9.908041 5.922109 8.111264 6.806429 1.102535 3.333965 12.444134 11.299516 8.586718 6.599623 7.895877 4.810511 8.776810 2.572606 2.486721 4.095492 4.896575 11.577691 10.876405 9.455802 9.323868 6.645631 0.000000 2.124334 11.903664 4.239213 9.335247 8.891207 4.891828 7.386569 2.743021 9.705936 4.058139 8.636904 2.175087 3.293253 10.862165 9.470746 5.117795 7.397484 6.220360 1.111342 2.687725 12.069061 10.854766 7.596354 5.448537 6.706320 4.644194 8.447119 2.494026 3.096715 4.002503 4.088803 11.177259 10.701804 9.216158 8.754627 6.354779 1.810249 0.000000 2.122449 11.187115 4.878163 7.713041 7.421816 4.454003 6.208529 2.730674 8.623770 4.091949 7.347276 3.277544 2.174471 9.732963 8.760355 4.467387 6.196966 5.316372 2.684636 1.111804 11.060061 10.229507 6.289492 4.641396 5.548351 4.819474 7.207279 4.076385 3.980587 3.094267 2.476309 9.826587 9.687564 8.665013 8.129971 5.604062 3.672295 2.483392 0.000000 2.060585 11.054424 5.816437 7.324275 7.690045 5.711996 7.111836 3.430672 8.461547 4.692364 7.078414 3.846868 2.191391 9.353018 8.770309 4.985466 6.237297 5.401828 3.334786 1.102741 10.790904 10.299367 6.619451 5.493238 6.242268 5.098121 6.710937 4.887999 4.073884 2.480780 2.550373 9.341110 9.178592 8.560570 8.345916 5.424093 4.112244 3.674170 1.812104 0.000000 12.318628 2.063078 9.769589 4.915586 6.299129 9.867971 8.787854 10.189204 3.438600 9.068455 4.632574 11.171942 9.991409 2.189595 3.859044 8.057686 5.922374 6.775957 12.453557 11.423588 1.102566 3.333844 6.614962 8.547655 7.922945 8.645252 4.800838 11.465287 10.845037 9.568921 9.427557 2.572462 2.485286 4.099496 4.896549 6.600542 13.207467 12.926820 11.900826 11.510837 0.000000 12.007373 2.124051 9.158727 4.240705 4.929147 8.836328 7.412453 9.698433 2.745840 8.553058 4.059671 10.831583 9.568289 2.175662 3.293651 7.358298 5.128019 6.203564 12.087180 10.987894 1.111413 2.686196 5.474301 7.569607 6.749485 8.337524 4.638539 11.079136 10.684783 9.342765 8.876405 2.493688 3.096916 4.004808 4.087066 6.325373 12.934688 12.414844 11.307269 11.137114 1.810126 0.000000 11.176312 2.122604 7.479494 4.872231 4.471401 7.307982 6.214840 8.540053 2.733187 7.214282 4.095025 9.616731 8.774706 3.277399 2.174906 6.127698 4.477029 5.293383 10.971313 10.254177 2.683213 1.111729 4.657098 6.226446 5.595270 7.066692 4.826525 9.645587 9.593330 8.713418 8.176960 4.074661 3.982566 3.093919 2.474797 5.574729 11.798187 11.195411 10.465291 10.641518 3.671049 2.480834 0.000000 10.957065 2.060850 7.019263 5.814257 5.713030 7.524704 7.091648 8.305562 3.430763 6.884470 4.693951 9.155913 8.711905 3.847339 2.190689 6.127994 4.981741 5.356362 10.614642 10.241863 3.334172 1.102645 5.490015 6.517641 6.266954 6.513989 5.109099 9.076889 9.006694 8.539498 8.324420 4.887708 4.077424 2.478297 2.548696 5.374405 11.317445 10.936718 10.558316 10.716944 4.112474 3.672344 1.811491 0.000000 5.226224 8.814494 0.996955 7.421422 6.284348 2.039628 4.693377 2.585210 7.011785 1.987965 6.413143 3.260505 3.911652 8.370974 6.412055 2.623917 4.994147 3.968889 4.315475 4.819325 9.238212 7.538094 4.982445 2.642183 3.994206 2.854437 6.602946 2.831458 4.026932 4.600511 4.034879 8.923060 8.425457 6.376329 5.468170 4.465970 5.104592 4.096242 4.633696 5.824140 10.222927 9.456664 7.743856 7.471050 0.000000 9.065437 5.214375 7.419614 0.996508 2.041734 6.336369 4.709654 7.149167 2.576126 6.464718 1.989042 8.509672 6.633208 3.258745 3.898118 5.035661 2.638393 3.994483 9.427319 7.801873 4.308120 4.801825 2.658299 5.023552 4.005077 6.625896 2.854972 9.013903 8.569970 6.615664 5.696721 2.835362 4.029753 4.594434 4.017209 4.488682 10.411932 9.632368 7.989032 7.785135 5.100787 4.085714 4.612616 5.805986 7.480519 0.000000 9.153039 6.449191 6.658462 3.756304 0.993919 4.760219 2.282151 6.889063 4.185122 6.164053 3.894533 8.345136 6.789613 5.415169 4.757132 4.664123 3.257008 4.382087 9.210963 7.851678 6.031395 5.456917 1.967888 3.854013 2.454278 6.715802 4.939356 8.606715 8.755534 7.216874 5.805015 5.390736 6.261643 5.678075 4.203369 5.354413 10.269465 9.090195 7.656868 8.115550 7.043447 5.540487 4.882468 6.191246 6.369217 2.943617 0.000000 6.646111 8.887718 3.666367 6.738929 4.751057 0.994599 2.279463 4.290146 6.765170 3.895139 6.153890 5.485534 4.952271 8.240491 6.540998 3.255683 4.652338 4.375426 6.162438 5.700138 9.036941 7.545150 3.842522 1.965318 2.446745 4.914144 6.737560 5.395927 6.322098 5.848010 4.436363 8.574810 8.647871 6.963043 5.516001 5.348500 7.152856 5.678444 5.150257 6.464560 10.107167 8.926732 7.356550 7.740187 2.847494 6.448572 4.449843 0.000000 7.713193 8.600634 5.757306 5.453199 3.172511 3.142938 0.993160 5.714095 6.152108 5.417665 5.436757 7.145325 5.719464 7.515214 6.476091 4.198955 4.219421 4.668049 7.699488 6.418714 8.347126 7.440718 2.945757 2.924043 2.010122 6.317065 6.222020 7.379434 7.835229 6.499368 4.788030 7.539107 8.146971 7.154450 5.659424 5.747603 8.785868 7.318489 5.903059 6.804704 9.379781 8.019376 7.034458 7.971140 5.146185 4.921980 2.647400 2.622919 0.000000 C16H24N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:12,13,14,15,19,20,21,22,18,16,17,24,23,25,10,11,8,9,6,5,7,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:49OOOOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s8;s4s9;s8;s8;s9;s9;s10;s11;s16s17;s1s12;s1s13;s2s14;s2s15;s5s17;s6s16;s7s23s24;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s20;s21;s21;s22;s22;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674255 0.1029910 0.0972194 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= 19701 NPrTT= 100278 LenC2= 16269 LenP2D= 49865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 287 287 287 287 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1258.18244617520 -1258.23520232433 -0.052756149129 -1258.51249762100 -0.277295296670 -1258.53484435424 -0.022346733239 -1258.54320259406 -0.008358239820 -1258.54398853986 -0.000785945804 -1258.54403173180 -0.000043191934 -1258.54403989610 -0.000008164305 -1258.54415916679 -0.000119270682 -1258.54416369488 -0.000004528090 -1258.54416254366 0.000001151214 -1258.54416404011 -0.000001496448 -1258.54416406349 -0.000000023384 -1258.54416406481 -0.000000001317 -1258.54416406500 -0.000000000186 -1258.54416406504 -0.000000000047 -1258.54416406499 0.000000000054 -1258.54416406 17 1.252776557039e+03 -7.660821467550e+03 2.791543207195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 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= 700000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.32D+02 9.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.11D+02 2.18D+00. 147 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.72D-01 5.08D-02. 147 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.88D-04 1.15D-03. 92 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.76D-08 8.13D-06. 11 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.73D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.57D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 694 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.552 -1.369 202.222 -22.943 -0.179 177.875 388.286 -5.703 384.482 -69.632 -4.497 313.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7785S Thu Feb 1 09:47:20 2018 -18.83626 -18.82260 -18.82151 -18.75510 -18.75401 -18.75195 -18.75148 -13.99685 -13.99615 -9.99607 -9.99586 -9.98860 -9.98521 -9.98490 -9.93777 -9.93619 -9.93576 -9.93505 -9.93158 -9.93132 -9.92937 -9.92297 -9.92149 -9.91604 -9.91565 -1.01851 -0.99997 -0.98536 -0.93417 -0.93348 -0.92658 -0.92566 -0.83356 -0.83219 -0.80344 -0.71938 -0.70972 -0.69588 -0.69487 -0.64839 -0.64755 -0.60665 -0.60028 -0.58394 -0.58276 -0.57894 -0.54246 -0.54002 -0.52880 -0.50700 -0.50483 -0.50073 -0.46697 -0.46510 -0.45457 -0.45318 -0.41996 -0.41907 -0.41792 -0.41708 -0.41343 -0.41002 -0.39849 -0.39655 -0.39385 -0.38566 -0.37662 -0.37404 -0.37088 -0.36391 -0.36067 -0.35820 -0.35305 -0.34882 -0.34616 -0.34101 -0.33512 -0.31359 -0.31262 -0.31010 -0.30932 -0.30853 -0.29483 -0.28156 -0.27478 -0.25381 -0.25278 -0.23405 -0.23288 -0.22306 -0.21241 -0.20098 -0.19987 -0.17563 -0.17461 -0.05846 -0.05318 -0.03218 0.03163 0.03624 0.05530 0.05807 0.06255 0.07240 0.08109 0.08589 0.09280 0.10004 0.10106 0.10388 0.10939 0.11030 0.11838 0.12476 0.12590 0.13178 0.13220 0.14081 0.14141 0.14258 0.14619 0.15295 0.15517 0.15759 0.16347 0.16875 0.17445 0.17803 0.17936 0.18098 0.18829 0.19554 0.19646 0.19844 0.20451 0.20652 0.20665 0.20975 0.21223 0.21942 0.21992 0.23402 0.23572 0.24929 0.25510 0.26653 0.27245 0.28079 0.29054 0.29500 0.29613 0.30855 0.31220 0.31882 0.32057 0.32612 0.33283 0.33805 0.33999 0.35079 0.35511 0.35802 0.36554 0.36817 0.37263 0.37329 0.38184 0.38682 0.38959 0.40045 0.40776 0.41102 0.41883 0.42303 0.42778 0.43105 0.43285 0.44722 0.45753 0.47148 0.48263 0.48325 0.48729 0.50082 0.51464 0.51554 0.53227 0.54210 0.55068 0.55972 0.56382 0.58546 0.59889 0.61974 0.62810 0.64023 0.64740 0.65770 0.68823 0.69395 0.70338 0.71639 0.71963 0.72744 0.73809 0.74385 0.76536 0.78387 0.78587 0.80173 0.81527 0.82394 0.83568 0.83766 0.84806 0.85224 0.86340 0.87744 0.89183 0.90237 0.90754 0.91173 0.92244 0.92924 0.93531 0.94011 0.95263 0.95628 0.96248 0.98927 0.99533 1.00420 1.00890 1.01960 1.02545 1.04469 1.05843 1.06383 1.07610 1.07822 1.08375 1.10619 1.11525 1.11713 1.11993 1.13907 1.14124 1.14548 1.15293 1.16105 1.16652 1.17130 1.19483 1.20110 1.21738 1.23707 1.24687 1.25094 1.27902 1.29955 1.34987 1.45748 1.50202 1.50960 1.54105 1.57679 1.66615 1.70525 1.70982 1.72033 1.74870 1.75973 1.76760 22.29452 22.48200 22.48954 22.55015 22.55641 22.56048 22.57376 22.59595 22.60207 22.61743 22.63525 22.66626 22.66832 22.68613 22.70142 22.79503 31.54012 31.54215 41.47210 41.48985 41.51134 41.52746 41.52901 41.53247 41.53927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O N N 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 -0.247258 -0.247292 -0.431000 -0.432383 -0.457832 -0.450543 -0.485913 -0.101716 -0.102778 -0.284291 -0.283313 -0.336717 -0.347045 -0.337989 -0.346416 0.455196 0.443205 -0.708697 -0.326848 -0.318654 -0.326561 -0.319993 0.121275 0.099061 -0.159191 0.218968 0.216988 0.248578 0.189181 0.196161 0.224973 0.247562 0.189308 0.195179 0.228679 0.252783 0.214956 0.192659 0.189712 0.213745 0.214615 0.192189 0.190983 0.214548 0.376151 0.377485 0.383749 0.380778 0.383767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O N N C C C C C C C C C C C C C C C C -0.247258 -0.247292 -0.054849 -0.054898 -0.074083 -0.069765 -0.102146 -0.101716 -0.102778 -0.065324 -0.066324 0.101042 0.074088 0.098881 0.077442 0.455196 0.443205 -0.455914 0.080766 0.084803 0.080243 0.085538 0.121275 0.099061 -0.159191 0.00000 2.01263905e-01 2.09230715e+00 2.07968511e-01 2.60552450e+02 -1.36915871e+00 2.02222229e+02 -2.29434831e+01 -1.78821010e-01 1.77874775e+02 -8.8741 -0.0009 -0.0008 -0.0007 3.5084 6.7442 22.0568 26.3920 35.9234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0100 26.2117 35.6715 46.6223 52.2288 54.0542 103.8621 117.1258 130.8969 158.9486 162.5164 193.6439 199.4759 214.6578 218.0667 240.0838 254.1375 261.1425 271.4538 280.0733 286.9178 294.9556 302.2397 318.8426 335.4039 362.3661 393.5580 398.7205 430.4042 462.7581 463.8636 472.6524 479.6053 490.1631 497.6650 506.6995 532.5051 546.8786 560.2990 568.1355 575.6977 598.2572 605.7094 640.1377 668.2277 675.7052 730.9378 755.6047 789.2512 790.7963 806.9432 810.7054 843.2189 844.4655 872.7955 902.7050 907.0185 912.1456 939.8109 978.3898 980.5865 988.5454 997.4189 1025.0375 1025.7602 1051.5331 1052.5485 1075.6732 1082.2163 1085.6271 1092.2046 1100.9236 1110.7500 1115.3457 1127.2024 1158.9137 1159.8027 1181.3823 1189.6003 1191.1011 1209.5320 1241.0304 1242.4171 1248.5305 1262.1520 1264.1670 1266.8429 1270.5677 1272.6130 1289.7345 1293.3601 1295.0250 1312.3616 1329.4277 1330.8662 1341.9596 1345.0691 1348.1538 1369.8120 1370.3482 1376.4540 1377.8134 1405.0828 1410.7484 1413.0212 1442.3117 1444.4293 1444.4983 1450.3985 1451.3986 1451.5960 1452.9837 1464.3040 1465.8590 1494.8438 1621.1431 1623.6454 2869.7763 2870.1292 2876.8111 2876.9875 2904.8404 2906.3669 2952.8825 2953.2106 2958.0800 2958.7709 3054.4048 3058.0642 3063.4851 3065.3427 3079.2099 3079.7695 3082.9350 3083.3133 3121.6596 3475.0409 3482.7816 3499.1474 3509.7929 3514.3251 6.0200 4.2780 3.3580 3.5440 5.3680 6.7322 4.8931 4.6895 5.2412 5.8436 7.8691 5.3865 4.7228 1.9313 2.7875 2.3394 3.9586 2.8327 3.6787 2.8789 3.1887 3.1027 3.5298 5.0317 5.6958 5.7226 1.9440 1.9370 4.9574 2.8360 2.8448 2.1406 5.1997 1.3378 3.9594 2.7623 3.5860 1.7331 1.4592 1.0880 4.6237 2.3630 2.0909 4.2513 4.3064 5.8194 5.4525 5.7790 4.5880 4.0304 3.5427 3.8421 1.6086 1.6042 3.9560 2.5610 2.4497 1.5881 4.5434 4.7838 4.2600 3.0036 3.3695 2.1521 2.1469 2.0351 2.1044 3.9283 3.6480 3.1708 2.5302 2.6259 2.2811 2.5372 1.4572 3.8105 3.8152 1.3569 1.0712 1.1033 2.1569 1.2825 1.2881 2.4644 1.3921 1.3857 1.3466 1.2975 1.3519 1.5092 1.2313 1.2312 1.3552 1.2830 1.2672 1.5465 1.3327 1.6233 1.2684 1.2634 1.4757 1.5414 1.5843 2.3464 1.2765 1.0831 2.4557 1.3992 1.0982 1.0845 1.0967 1.0823 1.0983 1.0989 4.4448 7.1272 7.3675 1.0708 1.0708 1.0702 1.0704 1.0820 1.0821 1.0665 1.0666 1.0667 1.0666 1.0888 1.0885 1.0897 1.0895 1.0962 1.0961 1.0977 1.0976 1.0911 1.0646 1.0646 1.0647 1.0648 1.0664 0.0017 0.0017 0.0025 0.0045 0.0086 0.0116 0.0311 0.0379 0.0529 0.0870 0.1225 0.1190 0.1107 0.0524 0.0781 0.0794 0.1506 0.1138 0.1597 0.1331 0.1547 0.1590 0.1900 0.3014 0.3775 0.4427 0.1774 0.1814 0.5411 0.3578 0.3607 0.2817 0.7047 0.1894 0.5778 0.4178 0.5991 0.3054 0.2699 0.2069 0.9029 0.4983 0.4520 1.0264 1.1330 1.5655 1.7164 1.9440 1.6838 1.4850 1.3591 1.4878 0.6739 0.6740 1.7755 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