Gaussian 09 GINC-KIMIK2070 CBGUSER 000212387 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:15,16,18,19,13,14,11,8,6,7,9,10,17,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:14.3,18.1/rA:48OO1NNNCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s5s8;s1s2s4;s5;s5;s13;s14;s1;s17;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12767.inp" -scrdir="/scratch/" chk=000212387.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212387 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 14 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 17 12 6 7 8 9 10 12 11 13 14 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 15 32 33 16 34 35 36 37 38 39 40 41 18 19 42 43 44 45 46 47 48 1.3789 1.484 1.2169 1.5004 1.5003 1.4993 1.4926 1.4897 1.4097 1.498 1.5004 1.5016 1.5421 1.1123 1.1114 1.5422 1.1114 1.1115 1.5453 1.1132 1.1095 1.1144 1.1141 1.1148 1.1132 1.1091 1.1135 1.5294 1.1113 1.1137 1.5297 1.1114 1.1129 1.0985 1.0965 1.0942 1.0988 1.0959 1.0942 1.5181 1.5196 1.1132 1.097 1.1009 1.0951 1.0981 1.0974 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 9 9 10 11 11 13 3 3 3 9 9 20 3 3 3 10 10 22 3 3 3 11 11 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 8 8 30 1 1 2 5 5 5 15 15 32 5 5 5 16 16 34 13 13 13 36 36 37 14 14 14 39 39 40 1 1 1 18 18 19 17 17 17 43 43 44 17 17 17 46 46 47 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 7 8 8 10 12 12 13 14 14 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 2 4 4 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 19 42 19 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.6519 110.3534 110.8431 111.091 112.2316 115.7221 119.098 111.8149 111.0644 111.4595 109.493 108.0045 113.1988 109.0226 110.0113 106.9912 109.3211 108.0854 113.1819 109.2784 109.9348 106.9408 108.1281 109.8843 113.5733 108.4181 110.8031 105.9233 111.9729 106.8608 109.5324 110.3063 110.4022 107.6125 111.7739 106.9297 109.6957 110.1755 110.5197 107.5978 107.5162 113.5008 110.3637 110.9088 108.6116 105.8705 122.8539 110.8903 126.0434 109.9909 112.7846 108.0799 110.2107 109.0252 106.6122 109.9576 112.8161 108.3144 110.1257 108.9445 106.5466 110.7783 111.9762 111.1126 106.7591 108.0352 107.984 110.7759 111.9942 111.1314 106.7533 108.0209 107.9673 108.0554 102.109 107.0344 114.2694 111.9143 112.6234 111.7242 110.7588 111.7315 107.0117 107.847 107.5436 111.4537 111.2331 111.1931 106.8214 107.8204 108.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 1 1 1 19 19 19 42 42 42 1 1 1 18 18 18 42 42 42 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 4 18 19 42 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 6 26 27 6 26 27 7 28 29 7 28 29 1 2 1 2 8 30 31 8 30 31 15 32 33 15 32 33 16 34 35 16 34 35 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -7.7451 167.2488 -77.0478 162.1488 43.6454 59.8503 178.4448 -63.2875 -176.6503 -58.0558 60.2119 -60.2841 -179.1359 62.6157 176.3604 57.5087 -60.7398 153.309 35.1487 -83.2838 -83.6166 158.223 39.7906 52.5171 -68.3679 175.3372 -88.7478 150.3673 34.0723 -52.9378 67.7131 -175.8875 86.8859 -152.4633 -36.0638 158.2915 -26.91 19.8105 -165.3911 146.2282 -90.7254 27.9258 -88.5706 34.4758 153.1269 -72.8163 50.6568 168.2586 162.2013 -74.3255 43.2763 159.7405 -76.8989 40.7923 -74.8592 48.5014 166.1925 -55.545 63.323 -177.8704 -173.5057 -54.6377 64.1689 69.4596 -171.6724 -52.8658 56.4528 -62.2875 178.9328 174.5609 55.8206 -62.959 -68.3597 172.9 54.1204 -175.2525 60.1226 -55.8252 -56.1593 179.2158 63.2681 59.6799 -64.945 179.1072 -52.3195 66.7381 -172.417 -177.2834 -58.2258 62.6191 66.0245 -174.9179 -54.073 -50.5327 68.5278 -170.623 -175.454 -56.3935 64.4557 68.0285 -172.911 -52.0618 -51.3203 67.8773 -172.2483 61.5723 -179.2301 -59.3557 -168.9179 -49.7203 70.1542 59.3367 -59.7586 179.6707 -57.0516 -176.1469 63.2825 173.7929 54.6976 -65.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 269 288 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= 14878 NPrTT= 73639 LenC2= 12438 LenP2D= 38270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.29D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00178 0.00270 0.00368 0.00375 0.00430 0.00477 0.00488 0.00512 0.00538 0.00578 0.00586 0.00757 0.00988 0.01607 0.01678 0.01820 0.01952 0.02612 0.03927 0.03987 0.04128 0.04172 0.04394 0.04498 0.04741 0.04782 0.05149 0.05326 0.05333 0.05375 0.05387 0.05443 0.05491 0.05521 0.05552 0.05592 0.05653 0.05669 0.05692 0.05761 0.05784 0.05978 0.06060 0.07120 0.07689 0.07766 0.08697 0.08818 0.08871 0.08930 0.08979 0.09142 0.09244 0.09369 0.09415 0.09900 0.12514 0.12758 0.12795 0.12894 0.12965 0.14765 0.15526 0.15703 0.15905 0.16000 0.16000 0.16001 0.16002 0.16008 0.16012 0.16024 0.16027 0.16063 0.16448 0.16851 0.17748 0.18779 0.19259 0.19690 0.21088 0.21506 0.22024 0.23264 0.24529 0.24782 0.25263 0.26962 0.27164 0.27787 0.28422 0.28720 0.29552 0.29682 0.29971 0.30438 0.30665 0.31538 0.31657 0.32068 0.32129 0.32165 0.32199 0.32228 0.32261 0.32274 0.32299 0.32343 0.32353 0.32396 0.32427 0.32449 0.32464 0.32469 0.32565 0.32634 0.32732 0.33169 0.33283 0.33386 0.33603 0.33818 0.33838 0.33861 0.33908 0.33985 0.34051 0.34153 0.34177 0.34213 0.34245 0.34375 0.34686 0.37798 0.42631 0.52199 0.87889 RFO step: Lambda=-7.25765105D-08. 1 2 3 0.00190760 0.00000168 0.00000000 0.00000066 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.66554 2.83965 2.38900 2.80780 2.80622 2.80614 2.78935 2.78878 2.60662 2.80753 2.81110 2.81322 2.91085 2.08879 2.11642 2.91328 2.08703 2.11840 2.91982 2.08795 2.11477 2.09544 2.08202 2.09608 2.07735 2.11260 2.08555 2.91145 2.11691 2.08872 2.91164 2.11784 2.09054 2.08605 2.08846 2.09042 2.08599 2.08836 2.09045 2.90215 2.89319 2.08976 2.08787 2.08392 2.08966 2.08751 2.08532 2.08835 2.01736 1.92102 1.97075 1.97232 2.00865 2.09173 2.18207 1.97491 1.96143 1.97150 1.92483 1.89741 1.95107 1.90273 1.90255 1.88428 1.93152 1.90797 1.93961 1.89902 1.90246 1.88217 1.95951 1.89624 1.95042 1.87650 1.91861 1.85807 1.92257 1.90687 1.88801 1.90080 1.94247 1.90276 1.91895 1.90649 1.90244 1.89855 1.93526 1.90188 1.94273 1.94474 1.91009 1.92858 1.87930 1.85508 2.15561 1.94316 2.18437 1.96877 1.94488 1.88002 1.91606 1.89303 1.85655 1.97399 1.94225 1.87965 1.91569 1.89260 1.85476 1.92071 1.95192 1.92885 1.88368 1.89884 1.87823 1.92081 1.95411 1.92823 1.88254 1.89899 1.87749 1.90662 1.83441 1.86865 1.98783 1.91637 1.94430 1.92908 1.92742 1.92066 1.90558 1.89166 1.88859 1.93211 1.93405 1.91840 1.89351 1.89089 1.89383 -0.03950 3.11162 -1.41673 2.72692 0.65753 1.04775 3.13294 -1.07189 -3.01343 -0.92823 1.15012 -1.04670 -3.13802 1.06967 3.01535 0.92403 -1.15147 2.70913 0.63604 -1.40892 -1.37938 2.83071 0.78576 0.91798 -1.16934 3.04464 -2.26285 1.93302 -0.13618 -0.91136 1.17077 -3.03608 2.27179 -1.92927 0.14706 -3.11959 0.03172 -0.02139 3.12992 2.54936 -1.57240 0.47415 -1.47514 0.68628 2.73282 -1.30959 0.85494 2.88503 2.72006 -1.39860 0.63149 2.69843 -1.41881 0.60746 -1.32432 0.84163 2.86790 -0.96245 1.12854 -3.05649 -3.04442 -0.95342 1.14473 1.18577 -3.00642 -0.90827 0.95505 -1.13192 3.06010 3.05174 0.96477 -1.12640 -1.18313 3.01309 0.92192 3.07882 0.90825 -1.11082 -1.11969 2.99293 0.97385 0.89610 -1.27447 2.98965 -1.02413 1.06937 -3.12171 3.07874 -1.11094 0.98117 1.05691 -3.13277 -1.04066 -1.02089 1.07266 -3.11832 3.08189 -1.10774 0.98446 1.06263 -3.12700 -1.03480 -1.02307 1.08746 -3.11183 1.02178 3.13230 -1.06699 -3.06740 -0.95687 1.12703 1.07801 -1.02373 -3.11690 -1.00821 -3.10995 1.08007 3.09580 0.99406 -1.09911 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 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0.00007 0.00007 0.00010 0.00001 0.00000 0.00002 0.00000 0.00000 0.00010 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00010 0.00016 0.00034 0.00006 0.00002 0.00004 -0.00009 0.00003 -0.00007 -0.00001 -0.00002 0.00006 0.00015 -0.00009 -0.00005 -0.00007 -0.00005 0.00001 0.00015 -0.00008 0.00001 -0.00005 0.00005 0.00014 0.00003 0.00005 -0.00016 -0.00011 0.00012 -0.00001 0.00010 -0.00008 -0.00007 -0.00006 -0.00002 0.00014 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 0.00012 -0.00017 0.00021 -0.00005 -0.00004 -0.00007 0.00012 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00016 0.00004 -0.00018 0.00009 -0.00011 -0.00003 0.00001 0.00006 -0.00001 -0.00002 -0.00004 -0.00001 0.00006 0.00009 0.00000 -0.00005 -0.00008 -0.00003 -0.00016 0.00009 -0.00005 0.00009 -0.00002 0.00004 0.00001 0.00002 0.00009 -0.00008 -0.00003 -0.00002 0.00003 -0.00002 0.00014 -0.00006 -0.00003 -0.00006 0.00065 0.00012 0.00038 0.00031 0.00024 -0.00015 -0.00023 -0.00019 0.00031 0.00023 0.00028 -0.00010 0.00002 -0.00002 -0.00072 -0.00061 -0.00064 -0.00010 -0.00028 -0.00025 0.00044 0.00026 0.00029 -0.00023 -0.00020 -0.00018 -0.00101 -0.00098 -0.00096 0.00004 0.00005 0.00010 0.00086 0.00087 0.00092 0.00073 0.00020 -0.00013 -0.00066 0.00138 0.00110 0.00108 0.00134 0.00105 0.00103 0.00155 0.00150 0.00153 0.00163 0.00158 0.00161 -0.00061 -0.00033 -0.00044 -0.00063 -0.00036 -0.00047 0.00035 0.00036 0.00019 0.00034 0.00035 0.00018 0.00050 0.00051 0.00034 0.00009 -0.00004 0.00005 0.00002 -0.00011 -0.00001 -0.00008 -0.00020 -0.00011 -0.00081 -0.00060 -0.00057 -0.00059 -0.00038 -0.00034 -0.00077 -0.00056 -0.00052 0.00016 0.00019 0.00021 0.00022 0.00025 0.00027 0.00019 0.00022 0.00024 0.00034 0.00038 0.00040 0.00009 0.00014 0.00016 0.00014 0.00018 0.00020 0.00020 0.00012 0.00017 0.00026 0.00018 0.00024 0.00037 0.00029 0.00034 0.00072 0.00079 0.00079 0.00081 0.00087 0.00087 0.00073 0.00080 0.00080 -0.00002 0.00003 0.00004 -0.00012 -0.00016 0.00003 0.00000 0.00001 -0.00004 0.00006 0.00008 0.00007 0.00010 0.00001 0.00000 0.00003 0.00001 0.00000 0.00010 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00011 0.00016 0.00034 0.00006 0.00002 0.00004 -0.00009 0.00004 -0.00007 -0.00002 -0.00002 0.00006 0.00016 -0.00009 -0.00005 -0.00007 -0.00005 0.00001 0.00016 -0.00007 0.00001 -0.00005 0.00005 0.00014 0.00003 0.00005 -0.00016 -0.00012 0.00012 -0.00001 0.00010 -0.00008 -0.00007 -0.00006 -0.00002 0.00014 0.00000 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 0.00012 -0.00017 0.00020 -0.00006 -0.00004 -0.00007 0.00012 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00016 0.00004 -0.00017 0.00009 -0.00011 -0.00003 0.00001 0.00007 -0.00001 -0.00002 -0.00004 -0.00001 0.00006 0.00010 0.00000 -0.00005 -0.00009 -0.00003 -0.00016 0.00009 -0.00005 0.00009 -0.00002 0.00004 0.00001 0.00002 0.00010 -0.00008 -0.00003 -0.00002 0.00003 -0.00002 0.00014 -0.00006 -0.00003 -0.00007 0.00067 0.00012 0.00037 0.00030 0.00023 -0.00016 -0.00024 -0.00019 0.00031 0.00023 0.00028 -0.00010 0.00002 -0.00002 -0.00074 -0.00062 -0.00066 -0.00009 -0.00028 -0.00024 0.00046 0.00027 0.00031 -0.00024 -0.00021 -0.00019 -0.00104 -0.00101 -0.00099 0.00004 0.00005 0.00010 0.00088 0.00089 0.00094 0.00075 0.00020 -0.00013 -0.00068 0.00136 0.00108 0.00106 0.00130 0.00102 0.00100 0.00151 0.00147 0.00150 0.00160 0.00156 0.00159 -0.00058 -0.00031 -0.00042 -0.00062 -0.00034 -0.00045 0.00036 0.00037 0.00020 0.00035 0.00037 0.00019 0.00052 0.00053 0.00036 0.00009 -0.00004 0.00006 0.00002 -0.00011 -0.00001 -0.00008 -0.00021 -0.00011 -0.00086 -0.00066 -0.00061 -0.00062 -0.00042 -0.00038 -0.00082 -0.00061 -0.00057 0.00018 0.00020 0.00023 0.00022 0.00025 0.00027 0.00020 0.00023 0.00025 0.00032 0.00037 0.00039 0.00008 0.00013 0.00015 0.00013 0.00018 0.00020 0.00021 0.00013 0.00018 0.00027 0.00019 0.00024 0.00038 0.00029 0.00035 0.00074 0.00081 0.00081 0.00083 0.00089 0.00090 0.00075 0.00082 0.00082 2.66552 2.83968 2.38904 2.80768 2.80606 2.80617 2.78935 2.78879 2.60658 2.80758 2.81117 2.81329 2.91095 2.08880 2.11642 2.91330 2.08704 2.11840 2.91992 2.08795 2.11475 2.09546 2.08201 2.09610 2.07734 2.11254 2.08557 2.91147 2.11688 2.08869 2.91171 2.11781 2.09055 2.08605 2.08846 2.09043 2.08599 2.08834 2.09048 2.90208 2.89321 2.08975 2.08786 2.08395 2.08966 2.08750 2.08533 2.08837 2.01747 1.92118 1.97110 1.97238 2.00867 2.09177 2.18198 1.97494 1.96136 1.97148 1.92481 1.89747 1.95124 1.90264 1.90250 1.88421 1.93147 1.90798 1.93977 1.89895 1.90247 1.88212 1.95956 1.89638 1.95045 1.87655 1.91845 1.85795 1.92269 1.90686 1.88812 1.90072 1.94240 1.90270 1.91892 1.90663 1.90244 1.89850 1.93522 1.90185 1.94269 1.94470 1.91021 1.92841 1.87950 1.85502 2.15557 1.94309 2.18449 1.96877 1.94485 1.88004 1.91605 1.89303 1.85657 1.97414 1.94229 1.87948 1.91578 1.89249 1.85473 1.92072 1.95199 1.92884 1.88367 1.89880 1.87821 1.92087 1.95421 1.92823 1.88249 1.89891 1.87746 1.90646 1.83450 1.86860 1.98792 1.91635 1.94434 1.92909 1.92744 1.92075 1.90550 1.89164 1.88857 1.93214 1.93403 1.91854 1.89346 1.89086 1.89377 -0.03883 3.11174 -1.41635 2.72722 0.65776 1.04759 3.13270 -1.07208 -3.01311 -0.92800 1.15040 -1.04680 -3.13800 1.06965 3.01461 0.92341 -1.15212 2.70904 0.63576 -1.40916 -1.37892 2.83098 0.78607 0.91774 -1.16954 3.04446 -2.26388 1.93202 -0.13717 -0.91131 1.17082 -3.03598 2.27268 -1.92837 0.14801 -3.11883 0.03192 -0.02151 3.12924 2.55073 -1.57132 0.47521 -1.47384 0.68730 2.73382 -1.30808 0.85641 2.88653 2.72167 -1.39703 0.63308 2.69785 -1.41912 0.60704 -1.32493 0.84129 2.86745 -0.96209 1.12892 -3.05629 -3.04407 -0.95306 1.14492 1.18629 -3.00589 -0.90791 0.95515 -1.13195 3.06016 3.05176 0.96466 -1.12642 -1.18321 3.01288 0.92180 3.07796 0.90760 -1.11143 -1.12032 2.99251 0.97348 0.89529 -1.27508 2.98908 -1.02396 1.06957 -3.12148 3.07896 -1.11069 0.98144 1.05711 -3.13254 -1.04041 -1.02057 1.07303 -3.11793 3.08197 -1.10762 0.98461 1.06276 -3.12682 -1.03460 -1.02286 1.08758 -3.11165 1.02205 3.13249 -1.06675 -3.06702 -0.95658 1.12737 1.07875 -1.02293 -3.11609 -1.00738 -3.10906 1.08096 3.09655 0.99487 -1.09829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.009813 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717442e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 17 12 6 7 8 9 10 12 11 13 14 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 15 32 33 16 34 35 36 37 38 39 40 41 18 19 42 43 44 45 46 47 48 1.4105 1.5027 1.2642 1.4858 1.485 1.4849 1.4761 1.4758 1.3794 1.4857 1.4876 1.4887 1.5404 1.1053 1.12 1.5416 1.1044 1.121 1.5451 1.1049 1.1191 1.1089 1.1018 1.1092 1.0993 1.1179 1.1036 1.5407 1.1202 1.1053 1.5408 1.1207 1.1063 1.1039 1.1052 1.1062 1.1039 1.1051 1.1062 1.5358 1.531 1.1059 1.1049 1.1028 1.1058 1.1047 1.1035 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 9 9 10 11 11 13 3 3 3 9 9 20 3 3 3 10 10 22 3 3 3 11 11 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 8 8 30 1 1 2 5 5 5 15 15 32 5 5 5 16 16 34 13 13 13 36 36 37 14 14 14 39 39 40 1 1 1 18 18 19 17 17 17 43 43 44 17 17 17 46 46 47 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 7 8 8 10 12 12 13 14 14 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 2 4 4 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 19 42 19 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.5861 110.0662 112.9159 113.0058 115.0869 119.8472 125.0236 113.1538 112.3816 112.9586 110.2844 108.7137 111.7883 109.0184 109.0083 107.9613 110.668 109.3186 111.1313 108.806 109.0032 107.8406 112.2719 108.6467 111.751 107.5153 109.9283 106.4595 110.1551 109.2556 108.1752 108.9078 111.2953 109.0204 109.9475 109.2338 109.0018 108.7789 110.8824 108.9698 111.3102 111.4254 109.4402 110.4997 107.676 106.2881 123.5071 111.335 125.1554 112.8023 111.4335 107.7174 109.7822 108.4625 106.3723 113.1012 111.2828 107.696 109.7608 108.438 106.27 110.0488 111.8367 110.5147 107.9272 108.7957 107.6146 110.0545 111.9622 110.4793 107.8615 108.8042 107.5721 109.2414 105.1039 107.066 113.8941 109.7999 111.4 110.5281 110.4329 110.0454 109.1819 108.3844 108.208 110.7016 110.8128 109.9162 108.4904 108.34 108.5087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 1 1 1 19 19 19 42 42 42 1 1 1 18 18 18 42 42 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 4 18 19 42 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 6 26 27 6 26 27 7 28 29 7 28 29 1 2 1 2 8 30 31 8 30 31 15 32 33 15 32 33 16 34 35 16 34 35 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -2.2629 178.2826 -81.1725 156.2411 37.6736 60.0314 179.5042 -61.4148 -172.6567 -53.1839 65.8971 -59.9712 -179.7953 61.2876 172.7669 52.9428 -65.9742 155.222 36.4423 -80.725 -79.0325 162.1878 45.0205 52.5963 -66.998 174.4452 -129.6516 110.7541 -7.8028 -52.2168 67.0801 -173.9548 130.1642 -110.5389 8.4262 -178.7391 1.8173 -1.2253 179.331 146.0678 -90.0916 27.1666 -84.5195 39.321 156.5792 -75.034 48.9842 165.2998 155.8482 -80.1336 36.1819 154.6087 -81.2918 34.805 -75.8777 48.2218 164.3186 -55.1444 64.6608 -175.1239 -174.4324 -54.6272 65.5882 67.9394 -172.2554 -52.04 54.7206 -64.854 175.3307 174.8516 55.277 -64.5382 -67.7882 172.6372 52.822 176.4033 52.039 -63.6454 -64.1536 171.482 55.7977 51.3428 -73.0215 171.2942 -58.6785 61.2704 -178.8607 176.3989 -63.6523 56.2166 60.5568 -179.4944 -59.6255 -58.4929 61.459 -178.6668 176.579 -63.4691 56.4051 60.8844 -179.1637 -59.2895 -58.6175 62.3066 -178.2948 58.5435 179.4676 -61.1338 -175.7489 -54.8247 64.5738 61.7655 -58.6555 -178.5851 -57.7662 -178.1872 61.8832 177.3762 56.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:15,16,18,19,13,14,11,8,6,7,9,10,17,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:14.3,18.1/rA:48OO1NNNCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s5s8;s1s2s4;s5;s5;s13;s14;s1;s17;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280923 0.000000 4.479246 4.633002 0.000000 2.296692 2.342393 2.909913 0.000000 7.826363 8.213684 3.767293 6.643128 0.000000 4.247891 3.673104 1.500430 2.515582 4.862818 0.000000 3.452686 4.307570 1.500282 2.510352 4.479957 2.463336 0.000000 5.606335 5.772698 1.499277 4.328271 2.454663 2.469809 2.473364 0.000000 3.631072 2.847624 2.484645 1.492566 6.168069 1.542074 2.910877 3.825947 0.000000 2.663387 3.642063 2.481970 1.489691 5.865393 2.912087 1.542174 3.826321 2.475769 0.000000 6.592004 7.045602 2.465277 5.282275 1.497978 3.758046 3.163753 1.545318 4.892443 4.444968 0.000000 1.378867 1.216881 3.892096 1.409708 7.505280 3.281533 3.305198 5.125484 2.457926 2.499793 6.253180 0.000000 9.069967 9.440953 4.854909 7.711490 1.500423 5.959278 5.641007 3.725391 7.156691 6.886673 2.483077 8.709352 0.000000 7.979736 8.644128 4.517247 7.203682 1.501585 5.662549 4.821117 3.208744 6.973494 6.303618 2.472974 7.888865 2.480833 0.000000 9.450577 9.499641 5.006054 7.799771 2.481838 5.858476 6.095299 4.040801 6.992179 7.185986 3.078146 8.880065 1.529443 3.802916 0.000000 9.151360 9.661027 5.729639 8.438462 2.482486 6.675852 6.144517 4.291349 8.099738 7.664035 3.789054 9.021932 3.096269 1.529693 4.267933 0.000000 1.484041 2.726301 5.864233 3.659208 9.101185 5.500081 4.846802 6.891107 4.885249 4.143493 7.945548 2.437100 10.405149 9.135413 10.824737 10.215553 0.000000 2.429695 3.171285 6.799645 4.175215 10.250015 6.348733 5.847474 7.990900 5.408871 4.817390 8.994501 3.070047 11.476803 10.397978 11.795983 11.546273 1.518072 0.000000 2.336152 4.124089 6.381998 4.615892 9.214538 6.320262 5.136583 7.239304 5.926318 4.647293 8.141563 3.615897 10.534510 9.015096 11.154788 10.081933 1.519577 2.551470 0.000000 5.313971 4.465540 2.126054 3.461299 4.802800 1.112269 3.416193 2.677157 2.175601 3.899915 3.871209 4.251766 5.748072 5.810122 5.385967 6.690575 6.527434 7.315022 7.404190 0.000000 4.038044 3.337199 2.190946 2.854256 5.176730 1.111385 2.789637 2.773782 2.187724 3.375555 4.257671 3.136071 6.429526 5.765089 6.447317 6.634942 5.100741 6.103180 5.898208 1.787398 0.000000 4.208112 5.352406 2.126324 3.458876 4.108435 3.416224 1.111384 2.678153 3.904184 2.178354 2.810970 4.284098 5.164489 4.304048 5.820267 5.740592 5.564978 6.558272 5.609919 4.235870 3.798202 0.000000 3.104028 4.062350 2.190731 2.838829 4.798253 2.784040 1.111543 2.782243 3.361908 2.186947 3.707570 3.150867 6.120405 4.880867 6.686405 6.066029 4.317606 5.526326 4.483104 3.797403 2.651352 1.786232 0.000000 6.278773 6.062235 2.149943 4.838536 2.643530 2.545232 3.409134 1.113165 4.017467 4.614297 2.171205 5.605677 3.763262 3.631747 3.732214 4.411943 7.517645 8.585788 8.003249 2.295473 2.808909 3.753032 3.669150 0.000000 5.477532 5.787887 2.193044 4.636977 2.708077 2.966783 2.640200 1.109535 4.345780 4.129458 2.199311 5.168399 4.169423 2.940703 4.735624 3.892670 6.625998 7.869274 6.824387 3.347046 2.860423 2.829063 2.498199 1.774233 0.000000 4.397399 3.766680 2.769102 2.105807 6.259782 2.193750 3.343072 4.135588 1.114368 2.759744 4.923340 3.316346 7.048680 7.217123 6.747176 8.406827 5.705920 6.059234 6.720456 2.485187 3.110405 4.143983 4.059698 4.298241 4.867442 0.000000 3.929437 2.458246 3.457394 2.140334 7.024254 2.194808 3.910944 4.654276 1.114141 3.433496 5.841301 2.577060 8.028795 7.841135 7.761285 8.864071 4.943691 5.334633 6.173359 2.548952 2.490809 4.953914 4.174488 4.664254 5.094759 1.798462 0.000000 3.611451 4.423531 2.755465 2.104521 5.938125 3.331535 2.192450 4.124674 2.754690 1.114756 4.448755 3.351642 6.751560 6.535036 6.943439 7.960456 5.065237 5.524235 5.583300 4.121719 4.060490 2.494510 3.110093 4.870149 4.657721 2.568925 3.765376 0.000000 2.235446 3.868460 3.455685 2.139183 6.564015 3.917047 2.195672 4.657430 3.434913 1.113176 5.189587 2.652004 7.610953 6.797759 8.058907 8.173444 3.602086 4.253713 3.860538 4.954473 4.198230 2.545547 2.498841 5.536301 4.779851 3.766910 4.262739 1.797827 0.000000 6.288559 7.094619 2.725713 5.208093 2.190664 4.190369 2.880652 2.200318 5.125834 4.113969 1.109088 6.163664 3.041348 2.607351 3.897671 4.109527 7.637610 8.677141 7.673859 4.543587 4.673747 2.171009 3.451733 3.103898 2.586919 5.158593 6.159279 4.099490 4.673589 0.000000 6.954650 7.263219 2.656735 5.346886 2.155183 3.850804 3.573185 2.174020 4.803142 4.575305 1.113543 6.485314 2.535533 3.397712 2.655943 4.623970 8.375780 9.286224 8.698701 3.782973 4.583523 3.283436 4.339829 2.509935 3.105524 4.588956 5.754074 4.327985 5.423377 1.773562 0.000000 9.149747 9.719557 5.099625 7.815554 2.185778 6.355938 5.702032 4.187319 7.399961 6.836678 2.713769 8.884062 1.111268 2.894832 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5.854490 7.914882 9.060598 7.993823 9.153758 4.807352 3.625855 2.508870 2.503010 4.829021 5.527051 1.796981 1.784656 0.000000 9.744060 9.980187 5.563855 8.167937 2.780861 6.317787 6.045757 4.126615 7.803210 7.582286 3.972523 9.277754 3.604951 2.181499 4.435246 1.103857 11.066118 12.200581 11.291569 6.293193 6.151119 5.815040 5.852498 4.150831 3.552349 8.186462 8.467686 7.962432 8.108274 4.504348 4.790790 4.491185 3.282539 3.106902 2.503365 4.037264 5.076953 5.243849 0.000000 10.733789 11.160727 6.422421 9.148000 2.833152 7.416641 6.863656 5.002596 8.824901 8.358294 4.274941 10.348996 2.934703 2.206557 3.975376 1.105114 12.119966 13.169935 12.293655 7.375631 7.453327 6.386137 6.873464 5.114664 4.688321 9.037152 9.611112 8.550141 8.865614 4.653203 4.919878 3.656101 2.148509 2.576820 3.100186 3.824542 4.862027 4.481639 1.785524 0.000000 10.092717 10.715410 6.356623 8.801894 3.477918 7.332185 6.468105 5.055037 8.709516 7.981003 4.613613 9.868546 4.143743 2.188690 5.372891 1.106219 11.384805 12.562248 11.382107 7.516726 7.162258 5.988538 6.229086 5.406907 4.401208 9.102733 9.472800 8.357926 8.307080 4.739067 5.530048 4.697951 3.629686 2.509526 2.500473 5.260696 6.076194 6.033234 1.797062 1.784140 0.000000 2.110999 2.423091 6.545249 3.886761 10.118065 5.932461 5.753243 7.797344 4.944667 4.719331 8.885986 2.557939 11.364614 10.245547 11.792456 11.319274 1.105854 2.175317 2.191446 6.826125 5.640820 6.548053 5.445344 8.306003 7.737529 5.644977 4.690301 5.433587 4.297974 8.615251 9.208779 11.413944 12.198574 10.628430 9.293268 11.960254 11.133468 12.782004 11.105665 12.289592 11.535807 0.000000 2.720874 3.959656 7.186532 4.509501 10.682258 6.976248 6.292668 8.601429 5.708713 4.826787 9.281179 3.580301 11.677306 10.934613 12.104338 12.261533 2.183858 1.104853 2.826100 7.852827 7.155087 6.774438 6.464196 9.240658 8.828747 5.880864 5.803534 4.961300 4.266248 8.792048 9.374347 11.441268 12.608535 11.065856 10.130020 12.529005 11.334351 12.942554 12.277153 13.113400 12.540945 3.095190 0.000000 2.748594 2.727949 6.924518 4.071246 10.663414 6.355836 6.322183 8.368319 4.960165 4.914448 9.265347 2.919491 11.701013 11.055777 11.947781 12.303065 2.181079 1.102765 3.517990 7.101492 6.486374 7.045637 6.454217 8.820432 8.630991 5.190055 4.738718 5.142023 4.676421 8.983390 9.306669 11.607514 12.661987 11.357536 10.251435 12.248619 11.124327 12.828676 12.165479 13.158312 12.673710 2.485999 1.799289 0.000000 3.441842 4.045018 8.205135 5.380086 11.826810 7.736823 7.371429 9.594325 6.468411 6.013295 10.471207 4.139480 12.927012 12.037749 13.321443 13.261881 2.178419 1.105799 2.839075 8.582063 7.716864 7.999817 7.337590 10.148955 9.711946 6.814644 6.280383 6.351102 5.484848 10.074103 10.630284 12.800814 13.835070 12.272463 11.156594 13.635975 12.561904 14.220158 13.166282 14.175022 13.505414 2.544566 1.792804 1.789120 0.000000 2.665402 4.777419 7.100821 4.857175 10.169258 7.137303 5.844245 8.285937 6.306907 4.751583 8.940865 4.063238 11.304619 10.062015 12.026849 11.284409 2.181741 2.821577 1.104662 8.190116 7.040037 6.156112 5.666488 9.104755 8.206517 6.787759 6.569682 5.256732 3.784468 8.305831 9.325037 11.093613 12.085449 10.119372 9.136807 12.421406 11.452720 12.922140 11.366366 12.225921 11.343478 3.107927 2.627418 3.827077 3.187572 0.000000 2.639979 4.383407 6.746354 4.663004 9.764666 6.620449 5.531976 7.792928 6.019477 4.760558 8.660026 3.809932 11.044044 9.553538 11.783918 10.612228 2.182272 3.522590 1.103503 7.682450 6.252658 5.998998 5.033311 8.554451 7.516876 6.755364 6.159885 5.575477 3.898019 8.146508 9.190458 10.998925 11.753058 9.753459 8.536256 12.033742 11.289998 12.760232 10.570441 11.626303 10.613037 2.525652 3.827260 4.347748 3.849069 1.791981 0.000000 3.388740 4.845251 8.114386 5.665533 11.344547 7.868031 6.974080 9.293044 6.994306 5.941271 10.152682 4.556678 12.572763 11.225813 13.235345 12.336248 2.172085 2.841565 1.105106 8.879103 7.591362 7.464674 6.621300 10.007058 9.125967 7.608167 6.988312 6.578427 5.105080 9.634485 10.572690 12.474292 13.339339 11.401842 10.236269 13.519864 12.655779 14.187049 12.293116 13.331754 12.371145 2.551078 3.202674 3.841221 2.663132 1.791585 1.792547 0.000000 0.8883188 0.1099846 0.1039043 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= 237 237 237 237 237 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 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= 14878 NPrTT= 73639 LenC2= 12107 LenP2D= 37178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.43D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -863.965388699812 -864.124107115556 -0.158718415743 -864.279469394897 -0.155362279341 -863.145283869901 1.134185524996 -864.290098329190 -1.144814459290 -864.416989239121 -0.126890909931 -864.418298937703 -0.001309698582 -864.418556420639 -0.000257482936 -864.418601894629 -0.000045473989 -864.418452455672 0.000149438957 -864.418451953997 0.000000501675 -864.418453473471 -0.000001519474 -864.418454453260 -0.000000979790 -864.418454547323 -0.000000094063 -864.418454550001 -0.000000002678 -864.418454550138 -0.000000000136 -864.418454550230 -0.000000000092 -864.418454550 17 8.603859803824e+02 -5.068143148407e+03 1.816217303011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206134 IEndB= 206134 NGot= 402653184 MDV= 402525443 LenX= 402525443 LenY= 402463498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.07424295e-01 -9.12488938e-01 5.29119412e-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 7 7 7 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 1 1 1 -0.005213647 -0.014547064 0.004681039 0.022307699 0.061339015 -0.002755084 0.004757362 0.011495984 0.015343662 -0.006533895 0.007825770 0.017705884 -0.001587370 -0.020055693 -0.000678966 -0.003807531 -0.005403400 -0.008819814 -0.005726473 -0.003708427 -0.011133034 -0.000724346 -0.005262148 -0.017286126 0.006473851 0.003587142 -0.012580097 0.005435017 -0.011925261 -0.006075379 -0.006137192 0.014050302 0.000458630 -0.025614563 -0.045614822 -0.017203464 -0.000732156 0.008601741 0.007346496 0.003827863 0.010595567 -0.001944860 -0.001590773 0.002499017 -0.001323636 -0.000741209 0.002114530 0.002881316 -0.004916876 -0.000672011 0.004545785 0.006630145 0.005924567 -0.007889642 0.002259436 -0.001982849 0.007552601 0.002299943 -0.002838407 0.001091805 0.002222944 -0.000589349 0.004348690 0.002885969 0.002377020 -0.001118866 0.001726942 0.004267352 0.002740632 0.001999376 -0.005971965 -0.001480821 0.003247577 -0.001115484 0.003432750 -0.000956442 0.001788252 0.005631459 -0.001682479 -0.007320806 0.002842492 -0.001312361 0.002861628 0.005178038 -0.004190003 0.007323441 -0.003376146 -0.000824124 -0.003532755 0.003109716 0.001546900 0.002485581 0.007072150 0.001607264 -0.004344927 -0.000477695 0.004612984 0.000072458 -0.003401355 -0.000618016 -0.004222767 -0.001917147 -0.003368954 0.000231370 -0.002764511 -0.000592484 0.002763040 0.003519867 0.003072454 -0.001527137 -0.004425936 -0.006334493 -0.002257531 -0.004288528 0.003029470 0.002924295 -0.001051535 -0.005409288 -0.002145176 -0.000370958 -0.000237415 -0.003217638 0.007281055 0.003304090 -0.004570380 -0.000933533 -0.002182027 -0.005990850 0.000513748 -0.000338298 0.002467215 -0.000263938 0.005203245 0.000542963 0.004617387 0.000973928 -0.002869436 -0.004139295 -0.003358724 0.002553756 0.002295077 0.005306685 0.000994277 0.003510089 0.061339015 0.008968080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.433338153104 -864.433389073263 -0.000050920159 -864.433451206711 -0.000062133448 -864.433451485446 -0.000000278735 -864.433452460408 -0.000000974962 -864.433452765854 -0.000000305446 -864.433452956547 -0.000000190693 -864.433452961916 -0.000000005370 -864.433452962005 -0.000000000088 -864.433452962112 -0.000000000108 -864.433452962 10 8.600654607236e+02 -5.008340282043e+03 1.786459886483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206134 IEndB= 206134 NGot= 402653184 MDV= 402525443 LenX= 402525443 LenY= 402463498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.783121 -18.727833 -14.025437 -13.991382 -13.982244 -10.027822 -9.953204 -9.928775 -9.926159 -9.922487 -9.921479 -9.916564 -9.915128 -9.914421 -9.912887 -9.886577 -9.880860 -9.880594 -9.879453 -0.988530 -0.907104 -0.868271 -0.834910 -0.823907 -0.713910 -0.698101 -0.687286 -0.683120 -0.652993 -0.620453 -0.618391 -0.589758 -0.567718 -0.556329 -0.540308 -0.518867 -0.500615 -0.481557 -0.474541 -0.433025 -0.428990 -0.422782 -0.417861 -0.415031 -0.406624 -0.400061 -0.392748 -0.390239 -0.383131 -0.378288 -0.371495 -0.364031 -0.352413 -0.345972 -0.343929 -0.339263 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13238 0.85933 0.94471 0.90957 1.04253 1.15738 1.22010 0.27222 0.36980 0.42031 1.13250 0.85922 0.96905 0.85977 1.20264 1.06549 1.11898 0.39031 0.29853 0.41854 1.15941 0.83089 0.82970 0.75894 0.90032 0.95320 1.15470 0.06516 0.10500 0.32686 1.15913 0.83118 0.81626 0.67886 0.96428 0.99548 1.13674 0.10392 0.12841 0.33296 1.15940 0.83091 0.82798 0.76428 0.89598 1.21709 0.89354 0.05471 0.42285 0.03862 1.17434 0.81419 0.73294 0.62164 0.87473 0.82892 0.92695 0.08678 0.10436 0.18750 1.17433 0.81418 0.73215 0.62382 0.87095 0.89091 0.87193 0.06277 0.14608 0.15332 1.17437 0.81413 0.73554 0.61938 0.79643 0.91041 0.91568 0.03680 0.13540 0.21557 1.17429 0.81418 0.73134 0.64027 0.87871 0.88077 0.88519 0.07877 0.15117 0.15417 1.17429 0.81420 0.73207 0.64221 0.88187 0.81917 0.94438 0.07974 0.11229 0.19556 1.17435 0.81415 0.73273 0.63427 0.80792 0.89829 0.91987 0.04987 0.15801 0.18957 1.17450 0.81438 0.79717 0.13617 0.85687 0.82300 0.79403 0.06163 0.09041 0.14111 1.17436 0.81426 0.73433 0.61276 0.85368 0.89191 0.87477 0.12456 0.15777 0.08271 1.17436 0.81425 0.73422 0.61605 0.92040 0.90145 0.79717 0.14524 0.16991 0.05002 1.17426 0.81434 0.72737 0.67700 0.91356 0.90365 0.88626 0.21821 0.19511 0.16307 1.17426 0.81434 0.72722 0.67575 0.89365 0.91184 0.89832 0.17749 0.21116 0.19069 1.17451 0.81409 0.75121 0.52586 0.66588 0.96469 0.88900 0.01802 0.10191 0.03894 1.17424 0.81434 0.72742 0.68050 0.90036 0.92725 0.88877 0.18136 0.22427 0.16678 1.17424 0.81431 0.72667 0.68910 0.92330 0.90330 0.88895 0.21333 0.18748 0.16970 0.51516 0.26920 0.50986 0.30161 0.51641 0.27650 0.50930 0.30242 0.51478 0.26237 0.51307 0.30315 0.51201 0.26891 0.50711 0.24166 0.51186 0.27204 0.50934 0.23892 0.51533 0.28961 0.51636 0.26450 0.51294 0.30078 0.51810 0.27898 0.51246 0.30123 0.51812 0.27698 0.50914 0.26395 0.51243 0.27690 0.50956 0.28469 0.50903 0.26364 0.51238 0.27951 0.50955 0.28475 0.51292 0.25424 0.50855 0.27741 0.50823 0.23516 0.50831 0.28366 0.50894 0.27221 0.50958 0.26051 0.50834 0.28431 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 N N N 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 H H H -0.328319 -0.315022 -0.084170 -0.147207 -0.105371 -0.352352 -0.340454 -0.353712 -0.388869 -0.395776 -0.379028 0.310728 -0.321114 -0.323071 -0.672844 -0.674715 0.055890 -0.685285 -0.690373 0.215638 0.188537 0.207090 0.188280 0.222857 0.183780 0.219086 0.251228 0.216098 0.251744 0.195065 0.219137 0.186282 0.202918 0.186315 0.204896 0.226916 0.210670 0.205749 0.227333 0.208113 0.205703 0.232833 0.214044 0.256608 0.208030 0.218855 0.229907 0.207349 0.00000 -6.72022970e-01 -9.24417693e-01 4.41930147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7081 -2.3496 1.1233 3.1145 -115.5935 -120.4175 -116.8080 -6.3613 5.2334 -0.1787 2.0129 -2.8112 0.7983 -6.3613 5.2334 -0.1787 57.6958 29.2388 32.8037 -6.7350 -56.0883 41.3391 10.2500 12.4929 9.8099 9.4663 -11422.0419 -767.7069 -1128.2728 -129.1936 277.2035 -80.4297 160.7036 57.8146 156.6497 -2250.6187 -2193.6454 -318.3923 80.7801 37.8432 -5.7494 0 -864.433453 6.393E-9 1.672E-5 1.4965124,-2.090059,0.5935465,-4.7294698,3.8909214,-0.1328705 C01 [X(C14H29N3O2)] -0.672023 -0.9244177 0.4419301 @ 0.000023661 0.000003174 -0.000037619 0.000033738 0.000001933 -0.000030571 0.000060091 0.000025994 0.000044799 -0.000005212 -0.000018803 -0.000004978 0.000017075 -0.000013202 -0.000001493 -0.000044276 -0.000037435 -0.000002087 -0.000051976 0.000042445 -0.000021135 0.000025376 -0.000008353 -0.000023579 0.000035529 0.000002349 0.000000383 0.000027079 -0.000009094 -0.000013778 -0.000014809 -0.000003923 -0.000003422 -0.000037446 0.000031378 0.000044945 -0.000025886 -0.000018118 0.000013331 -0.000021259 -0.000027840 0.000000867 0.000015963 -0.000015816 -0.000005686 0.000004230 0.000008770 0.000008739 -0.000005233 -0.000019306 0.000022175 -0.000027283 0.000002004 0.000035247 0.000010716 0.000015814 -0.000011694 0.000007967 0.000001649 -0.000009247 0.000006308 0.000015150 -0.000014040 0.000008931 -0.000004599 0.000004276 0.000002565 -0.000004915 0.000006066 -0.000011438 -0.000004347 0.000003827 -0.000007600 -0.000000308 -0.000002446 -0.000001537 -0.000008882 -0.000009935 -0.000020686 -0.000003252 -0.000014572 -0.000009778 -0.000016466 0.000005536 -0.000007358 -0.000000422 0.000003233 -0.000003995 0.000014416 -0.000001608 -0.000007691 -0.000014518 -0.000007625 0.000001036 0.000007830 0.000012348 0.000003587 -0.000002770 -0.000003293 0.000009512 0.000016166 0.000011134 0.000004585 0.000006425 -0.000005256 -0.000000455 -0.000004568 -0.000006372 0.000006669 -0.000006291 -0.000000359 -0.000006182 -0.000009090 -0.000003322 -0.000009687 0.000009850 0.000003032 0.000002713 0.000011151 0.000001518 -0.000002777 0.000013366 0.000013638 0.000002703 -0.000000534 -0.000010175 0.000000912 0.000004721 -0.000002372 0.000000392 -0.000000908 -0.000016617 0.000003313 0.000001353 -0.000009703 0.000005004 0.000008060 0.000011856 -0.000003325 0.000005320 0.000004807 0.000006234 0.000004443 0.000021228 242.1686999999999 AuxInfo=1/0/N:15,16,18,19,13,14,11,8,6,7,9,10,17,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:14.3,18.1/rA:48OO1NNNCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s5s8;s1s2s4;s5;s5;s13;s14;s1;s17;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000212387 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H29N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:15,16,18,19,13,14,11,8,6,7,9,10,17,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:14.3,18.1/rA:48OO1NNNCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s5s8;s1s2s4;s5;s5;s13;s14;s1;s17;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13600.inp" -scrdir="/scratch/" chk=000212387-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212387 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 14 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000214 0.000057 0.072562 0.024940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.337406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.3815329597 248 572 248 75 75 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 0 242.1686999999999 AuxInfo=1/0/N:15,16,18,19,13,14,11,8,6,7,9,10,17,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:14.3,18.1/rA:48OO1NNNCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s5s8;s1s2s4;s5;s5;s13;s14;s1;s17;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357257 0.000000 4.908259 4.982532 0.000000 2.303912 2.347126 2.868698 0.000000 8.427678 8.765870 3.822496 6.639121 0.000000 4.654761 4.060690 1.485824 2.473515 4.952213 0.000000 3.962438 4.689329 1.484989 2.471206 4.469573 2.434531 0.000000 6.232176 6.308072 1.484947 4.297880 2.502608 2.476080 2.476670 0.000000 3.691989 2.852824 2.483395 1.476060 6.243401 1.540354 2.901257 3.824657 0.000000 2.741663 3.708712 2.489556 1.475761 5.864114 2.908538 1.541640 3.830132 2.490743 0.000000 7.117972 7.484755 2.516260 5.282928 1.485679 3.806360 3.193189 1.545100 4.937794 4.477283 0.000000 1.410543 1.264204 4.192461 1.379364 7.936142 3.603355 3.645590 5.567589 2.471439 2.533188 6.614953 0.000000 9.586827 9.921373 4.940709 7.741251 1.487569 6.079412 5.654681 3.760029 7.271840 6.918098 2.481550 9.085613 0.000000 8.603715 9.201110 4.495270 7.105150 1.488691 5.658826 4.735370 3.228262 6.955529 6.213637 2.471390 8.301218 2.481268 0.000000 10.074427 10.090847 5.247992 8.026079 2.522491 6.145095 6.268478 4.161641 7.298344 7.410910 3.162871 9.388854 1.540672 3.814853 0.000000 9.822652 10.286285 5.706824 8.327240 2.527867 6.674808 6.036932 4.315569 8.086596 7.559480 3.805702 9.473336 3.175670 1.540775 4.310182 0.000000 1.502680 2.774199 6.364302 3.678225 9.887428 5.971411 5.430819 7.667723 4.933196 4.243075 8.602427 2.465450 11.073501 10.004599 11.561591 11.174954 0.000000 2.477419 3.256741 7.149013 4.334307 10.773625 6.734108 6.333375 8.555516 5.457707 4.940447 9.400924 3.163612 11.849542 11.027816 12.232718 12.280202 1.535750 0.000000 2.408525 4.187389 7.052068 4.676277 10.263552 6.885025 5.885560 8.232336 6.056646 4.856906 9.059701 3.680989 11.477660 10.170137 12.144722 11.314139 1.531012 2.570460 0.000000 5.652598 4.766131 2.117382 3.420309 4.931359 1.105341 3.388863 2.664691 2.168902 3.903149 3.926936 4.497918 5.919921 5.844868 5.721832 6.743102 6.924611 7.590798 7.919721 0.000000 4.631648 3.986133 2.167326 2.786615 5.271905 1.119958 2.729851 2.817727 2.179625 3.331959 4.311570 3.635272 6.547216 5.753346 6.723089 6.611767 5.830366 6.786920 6.656067 1.799884 0.000000 4.643508 5.675273 2.123681 3.416377 4.063156 3.393138 1.104408 2.673180 3.898030 2.166585 2.836739 4.552917 5.149112 4.192324 5.960110 5.609148 6.098297 6.962613 6.364017 4.221831 3.738689 0.000000 3.904915 4.649498 2.159192 2.782962 4.795473 2.719148 1.121008 2.809999 3.320728 2.181464 3.751397 3.678890 6.132784 4.800268 6.835636 5.932430 5.252929 6.374986 5.570816 3.726548 2.533323 1.798605 0.000000 6.881776 6.597048 2.115427 4.793386 2.756613 2.550402 3.396864 1.104894 3.995335 4.599507 2.153069 6.034671 3.840372 3.725957 3.862384 4.545138 8.279350 9.120175 8.972521 2.271433 2.899713 3.733032 3.687428 0.000000 6.303359 6.488576 2.165424 4.617058 2.699404 2.938754 2.662841 1.119090 4.336071 4.153123 2.195087 5.749491 4.148566 2.915596 4.771666 3.822972 7.670804 8.721562 8.092416 3.281673 2.850160 2.847781 2.542330 1.781525 0.000000 4.258899 3.515827 2.760897 2.118454 6.316889 2.170074 3.342920 4.092134 1.108857 2.806610 4.947466 3.131579 7.156412 7.194320 7.050370 8.400600 5.504370 5.775062 6.666903 2.455668 3.090432 4.156227 4.033500 4.206074 4.827203 0.000000 3.905006 2.367503 3.446297 2.099322 7.116539 2.195276 3.873787 4.657715 1.101755 3.412812 5.888774 2.515294 8.167381 7.825907 8.099879 8.855391 4.895374 5.366390 6.160065 2.559733 2.480323 4.920520 4.091767 4.666182 5.073442 1.799926 0.000000 3.403112 4.286521 2.768291 2.118174 5.916146 3.352395 2.169773 4.099157 2.807042 1.109196 4.454818 3.183464 6.771699 6.427170 7.176559 7.858535 4.847993 5.251182 5.514317 4.162082 4.045249 2.455377 3.091684 4.823857 4.653108 2.669217 3.797492 0.000000 2.245729 3.894336 3.445261 2.107777 6.536407 3.878093 2.189345 4.653737 3.417620 1.099284 5.218966 2.631691 7.618058 6.677647 8.257060 8.017962 3.665538 4.462464 4.003644 4.923568 4.100955 2.542919 2.479060 5.513796 4.796741 3.801748 4.196598 1.797629 0.000000 6.735778 7.448427 2.731591 5.153143 2.161120 4.189808 2.876745 2.201578 5.113159 4.087112 1.117938 6.443886 3.017211 2.611031 3.965307 4.127276 8.215761 9.009704 8.533985 4.553565 4.680127 2.170188 3.493110 3.088371 2.633111 5.127193 6.143265 4.023035 4.659904 0.000000 7.397510 7.622175 2.771164 5.426093 2.125242 3.951293 3.669570 2.154263 4.916977 4.695346 1.103628 6.800990 2.522774 3.385663 2.747207 4.638578 8.895540 9.537271 9.477179 3.884746 4.681603 3.384794 4.431348 2.422083 3.084581 4.687294 5.870791 4.438597 5.544828 1.777597 0.000000 9.524597 10.051820 5.136569 7.782512 2.164630 6.413073 5.678205 4.183246 7.444187 6.812537 2.690638 9.131508 1.120218 2.935135 2.190160 3.879737 11.018334 11.715934 11.371604 6.359246 6.979505 5.015281 6.277237 4.458909 4.657641 7.233263 8.416940 6.533687 7.447761 2.857821 2.579593 0.000000 10.455339 10.834559 5.860446 8.675195 2.106014 6.974858 6.496541 4.576823 8.237712 7.832559 3.399389 9.995088 1.105302 2.537706 2.161926 2.725558 11.925972 12.770401 12.252775 6.818815 7.332433 5.952793 6.854234 4.635579 4.758915 8.188633 9.110096 7.752446 8.472087 3.849379 3.601378 1.781744 0.000000 8.881143 9.714377 5.053056 7.528450 2.164107 6.356685 5.084899 3.970218 7.524461 6.464232 2.932708 8.720342 2.681406 1.120714 4.194056 2.190344 10.281523 11.261781 10.342035 6.626136 6.529275 4.329050 5.236414 4.600986 3.758895 7.691012 8.468081 6.578613 6.820852 2.693250 3.733831 2.724479 2.649369 0.000000 7.722601 8.382028 3.956478 6.360103 2.107421 5.069317 3.985026 2.827484 6.340091 5.494482 2.517065 7.475954 3.398774 1.106265 4.618247 2.162408 9.080562 10.176297 9.198160 5.418979 5.026548 3.517874 3.871117 3.512751 2.230014 6.714715 7.182697 5.863544 5.879366 2.501707 3.594118 3.785208 3.612795 1.781718 0.000000 10.369081 10.206657 5.464772 8.271562 2.775878 6.168768 6.585960 4.255115 7.438191 7.800907 3.589098 9.598691 2.181359 3.986285 1.103888 4.162484 11.828506 12.565103 12.447000 5.635861 6.624187 6.411564 7.024499 3.732559 4.738963 7.289598 8.135942 7.686627 8.676118 4.540843 3.345110 3.106494 2.500933 4.590074 4.741775 0.000000 9.409301 9.332665 4.645875 7.297537 2.823581 5.477640 5.764781 3.797632 6.501266 6.756951 2.914091 8.664427 2.204937 4.272583 1.105167 5.017164 10.892102 11.468007 11.569653 5.007714 6.188861 5.549842 6.450062 3.458499 4.618810 6.145491 7.299256 6.435650 7.668413 3.743926 2.173412 2.576183 3.098511 4.670001 4.890096 1.786338 0.000000 11.016492 11.063530 6.253886 8.977596 3.474063 7.168903 7.239993 5.232588 8.250727 8.320184 4.133587 10.350194 2.189039 4.627026 1.106205 5.018168 12.511128 13.123222 13.090616 6.720133 7.794156 6.862145 7.857702 4.950156 5.854490 7.914882 9.060598 7.993823 9.153757 4.807352 3.625855 2.508870 2.503009 4.829021 5.527050 1.796981 1.784656 0.000000 9.744060 9.980187 5.563856 8.167936 2.780861 6.317787 6.045757 4.126615 7.803209 7.582286 3.972522 9.277754 3.604951 2.181499 4.435245 1.103856 11.066118 12.200580 11.291568 6.293194 6.151120 5.815040 5.852497 4.150831 3.552349 8.186462 8.467686 7.962432 8.108273 4.504348 4.790790 4.491185 3.282539 3.106902 2.503365 4.037264 5.076952 5.243849 0.000000 10.733789 11.160727 6.422422 9.148001 2.833152 7.416641 6.863656 5.002597 8.824901 8.358295 4.274941 10.348997 2.934704 2.206557 3.975376 1.105114 12.119967 13.169935 12.293655 7.375632 7.453328 6.386138 6.873464 5.114665 4.688322 9.037152 9.611112 8.550142 8.865614 4.653203 4.919879 3.656101 2.148509 2.576820 3.100187 3.824543 4.862027 4.481639 1.785524 0.000000 10.092717 10.715410 6.356624 8.801895 3.477918 7.332186 6.468105 5.055038 8.709516 7.981004 4.613613 9.868546 4.143744 2.188691 5.372891 1.106220 11.384805 12.562248 11.382107 7.516727 7.162259 5.988538 6.229087 5.406907 4.401209 9.102733 9.472801 8.357927 8.307080 4.739067 5.530048 4.697952 3.629686 2.509526 2.500474 5.260697 6.076194 6.033234 1.797062 1.784140 0.000000 2.110999 2.423091 6.545249 3.886761 10.118066 5.932461 5.753243 7.797344 4.944668 4.719330 8.885985 2.557939 11.364615 10.245547 11.792456 11.319275 1.105854 2.175316 2.191447 6.826124 5.640820 6.548053 5.445344 8.306003 7.737529 5.644976 4.690301 5.433587 4.297974 8.615251 9.208779 11.413944 12.198574 10.628430 9.293268 11.960253 11.133469 12.782004 11.105665 12.289593 11.535808 0.000000 2.720874 3.959656 7.186532 4.509500 10.682258 6.976248 6.292667 8.601428 5.708714 4.826786 9.281179 3.580301 11.677306 10.934613 12.104338 12.261533 2.183859 1.104853 2.826100 7.852826 7.155086 6.774438 6.464196 9.240658 8.828746 5.880863 5.803533 4.961299 4.266248 8.792048 9.374347 11.441268 12.608535 11.065856 10.130020 12.529005 11.334351 12.942553 12.277153 13.113400 12.540945 3.095190 0.000000 2.748594 2.727949 6.924517 4.071246 10.663414 6.355836 6.322183 8.368318 4.960165 4.914447 9.265346 2.919491 11.701013 11.055776 11.947780 12.303064 2.181079 1.102765 3.517990 7.101491 6.486373 7.045636 6.454216 8.820431 8.630990 5.190054 4.738718 5.142022 4.676421 8.983390 9.306668 11.607513 12.661986 11.357536 10.251434 12.248618 11.124327 12.828675 12.165478 13.158312 12.673709 2.485999 1.799288 0.000000 3.441842 4.045018 8.205134 5.380086 11.826810 7.736822 7.371428 9.594324 6.468411 6.013294 10.471206 4.139479 12.927012 12.037748 13.321443 13.261881 2.178419 1.105799 2.839075 8.582062 7.716863 7.999816 7.337589 10.148954 9.711945 6.814643 6.280382 6.351101 5.484847 10.074102 10.630284 12.800814 13.835069 12.272463 11.156593 13.635974 12.561904 14.220157 13.166281 14.175022 13.505414 2.544566 1.792803 1.789120 0.000000 2.665402 4.777419 7.100821 4.857175 10.169258 7.137303 5.844245 8.285937 6.306907 4.751582 8.940865 4.063238 11.304619 10.062015 12.026849 11.284410 2.181740 2.821576 1.104661 8.190116 7.040036 6.156112 5.666488 9.104755 8.206516 6.787758 6.569681 5.256731 3.784468 8.305831 9.325037 11.093613 12.085449 10.119373 9.136807 12.421406 11.452720 12.922139 11.366366 12.225922 11.343478 3.107927 2.627418 3.827077 3.187572 0.000000 2.639979 4.383407 6.746354 4.663004 9.764667 6.620449 5.531976 7.792928 6.019477 4.760558 8.660026 3.809932 11.044044 9.553539 11.783918 10.612228 2.182272 3.522590 1.103503 7.682450 6.252658 5.998998 5.033311 8.554450 7.516876 6.755363 6.159885 5.575477 3.898019 8.146508 9.190458 10.998925 11.753058 9.753460 8.536256 12.033741 11.289998 12.760231 10.570440 11.626303 10.613037 2.525652 3.827260 4.347748 3.849068 1.791981 0.000000 3.388741 4.845251 8.114386 5.665534 11.344548 7.868031 6.974080 9.293044 6.994307 5.941271 10.152682 4.556678 12.572763 11.225814 13.235345 12.336249 2.172086 2.841565 1.105106 8.879104 7.591362 7.464674 6.621300 10.007058 9.125967 7.608167 6.988313 6.578427 5.105080 9.634486 10.572690 12.474292 13.339339 11.401842 10.236269 13.519864 12.655779 14.187049 12.293116 13.331755 12.371145 2.551079 3.202674 3.841222 2.663132 1.791585 1.792548 0.000000 C14H29N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:15,16,18,19,13,14,11,8,6,7,9,10,17,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:14.3,18.1/rA:48OO1NNNCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s5s8;s1s2s4;s5;s5;s13;s14;s1;s17;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8883189 0.1099846 0.1039043 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= 14878 NPrTT= 73639 LenC2= 12107 LenP2D= 37178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.43D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 236 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -863.982904004255 -864.132730921364 -0.149826917109 -864.245009141506 -0.112278220142 -863.383906640923 0.861102500583 -864.353814937061 -0.969908296138 -864.420312582036 -0.066497644975 -864.432893435717 -0.012580853681 -864.433159495881 -0.000266060164 -864.433213781278 -0.000054285397 -864.433425256980 -0.000211475702 -864.433422281807 0.000002975173 -864.433427054144 -0.000004772337 -864.433427177931 -0.000000123787 -864.433427327363 -0.000000149432 -864.433427331480 -0.000000004116 -864.433427331637 -0.000000000157 -864.433427331715 -0.000000000078 -864.433427332 17 8.600655379105e+02 -5.008340471761e+03 1.786459973559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206554 IEndB= 206554 NGot= 402653184 MDV= 402525023 LenX= 402525023 LenY= 402463078 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= 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= 402652452 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.99D+02 6.53D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.95D+01 2.35D+00. 144 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.84D-02 2.34D-02. 144 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.78D-05 3.58D-04. 60 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.15D-09 4.65D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 9.85D-14 4.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 639 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.471 -4.532 169.936 -3.012 -2.497 147.841 311.333 -1.475 274.366 -17.846 -16.375 255.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4802.600S 2017-11-18T16:22:56.000+01:00 -18.78311 -18.72782 -14.02544 -13.99137 -13.98227 -10.02782 -9.95320 -9.92878 -9.92616 -9.92248 -9.92148 -9.91657 -9.91513 -9.91442 -9.91289 -9.88658 -9.88086 -9.88059 -9.87944 -0.98853 -0.90710 -0.86827 -0.83491 -0.82391 -0.71391 -0.69810 -0.68729 -0.68312 -0.65299 -0.62046 -0.61839 -0.58976 -0.56772 -0.55633 -0.54031 -0.51887 -0.50062 -0.48156 -0.47454 -0.43302 -0.42899 -0.42278 -0.41786 -0.41503 -0.40662 -0.40006 -0.39275 -0.39024 -0.38313 -0.37829 -0.37149 -0.36403 -0.35241 -0.34597 -0.34393 -0.33926 -0.33585 -0.32842 -0.32516 -0.31683 -0.31473 -0.31436 -0.31012 -0.30735 -0.30536 -0.30194 -0.29837 -0.28430 -0.28152 -0.27741 -0.23418 -0.21177 -0.19856 -0.16841 -0.15596 0.00694 0.05885 0.07412 0.08018 0.08318 0.08668 0.09168 0.09965 0.10110 0.10466 0.11662 0.11879 0.12071 0.12261 0.12458 0.12669 0.13005 0.14092 0.14256 0.14812 0.14957 0.15350 0.15628 0.16458 0.16886 0.17019 0.17097 0.17440 0.17607 0.17965 0.18255 0.18448 0.18856 0.19013 0.19207 0.19500 0.19834 0.20218 0.20762 0.21220 0.21610 0.21710 0.21869 0.22239 0.22956 0.23676 0.24555 0.26277 0.26887 0.27068 0.27359 0.27932 0.28390 0.28701 0.29421 0.29945 0.30404 0.31215 0.32153 0.32870 0.33040 0.33408 0.33660 0.34567 0.35494 0.35696 0.36624 0.37173 0.37755 0.38364 0.38933 0.40202 0.40829 0.41423 0.42450 0.43672 0.44461 0.45265 0.46188 0.46674 0.47118 0.48327 0.48920 0.49341 0.50290 0.50878 0.51792 0.53170 0.53844 0.57081 0.62838 0.63995 0.67483 0.69045 0.70273 0.75284 0.77424 0.78465 0.80679 0.81710 0.83068 0.84765 0.85367 0.86642 0.88121 0.88194 0.89095 0.90311 0.90781 0.92132 0.92855 0.94433 0.95081 0.95782 0.96757 0.97714 0.98244 1.01252 1.02199 1.03507 1.03639 1.04210 1.05661 1.07071 1.07355 1.07598 1.09766 1.09859 1.10738 1.11409 1.12252 1.12485 1.13061 1.13441 1.15539 1.16787 1.17361 1.19531 1.20447 1.22205 1.24927 1.25046 1.27498 1.29293 1.32045 1.34017 1.38007 1.42007 1.47999 1.49902 1.52302 1.57177 1.69747 1.76159 22.37964 22.48449 22.49793 22.51349 22.55829 22.56667 22.57509 22.61572 22.63170 22.63648 22.63806 22.64827 22.66769 22.67202 31.50930 31.54306 31.54844 41.54163 41.57008 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 N N N 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 H H H -0.328305 -0.315052 -0.084276 -0.147379 -0.105239 -0.352355 -0.340575 -0.353628 -0.388557 -0.395532 -0.379229 0.310727 -0.321180 -0.323111 -0.672675 -0.674757 0.055999 -0.685408 -0.690335 0.215615 0.188551 0.207105 0.188298 0.222832 0.183763 0.219004 0.251207 0.216030 0.251685 0.195110 0.219182 0.186280 0.202929 0.186305 0.204933 0.226878 0.210636 0.205712 0.227355 0.208121 0.205702 0.232815 0.214068 0.256618 0.208049 0.218846 0.229904 0.207334 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 O O N N N C C C C C C C C C C C C C C -0.328305 -0.315052 -0.084276 -0.147379 -0.105239 0.051811 0.054828 0.052968 0.081654 0.072183 0.035064 0.310727 0.068028 0.068127 -0.029450 -0.033579 0.288814 -0.006673 -0.034250 0.00000 6.83222434e-01 8.45761024e-01 -5.64837137e-01 2.38471312e+02 -4.53166339e+00 1.69935594e+02 -3.01150773e+00 -2.49688813e+00 1.47840958e+02 -9.0249 -1.7991 -0.0007 -0.0007 -0.0003 7.4837 16.3415 23.4691 31.1375 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 16.2634 23.2590 31.0803 47.6242 54.1680 67.9151 78.5493 84.0297 85.3070 113.7924 132.9685 156.8059 187.5080 207.2311 213.4165 219.4675 229.2259 257.3104 268.4085 283.7989 303.6129 309.4276 317.1312 347.0204 380.0936 391.7319 397.4727 420.4818 437.9625 447.5747 471.6612 490.1886 518.7243 578.3706 631.0966 691.3188 734.6025 765.6679 773.0869 786.6918 795.5713 800.2477 810.5756 842.6842 900.5806 912.7320 924.4908 941.7370 941.9437 986.7727 988.3022 1000.0573 1045.4629 1049.4836 1057.5110 1062.3120 1074.8297 1081.7253 1084.7578 1094.3526 1106.1916 1114.0361 1138.6315 1143.3850 1155.7768 1173.8687 1179.6870 1197.0951 1204.3726 1210.6201 1222.9752 1258.8597 1272.6726 1282.7573 1287.1031 1292.4670 1295.9641 1315.9961 1320.0805 1334.3112 1338.3839 1350.7382 1360.5622 1361.7557 1364.3855 1371.7152 1377.7521 1386.4110 1387.4096 1394.2941 1395.0807 1411.0922 1456.0743 1457.0365 1459.8414 1460.9364 1462.4793 1463.8603 1465.6253 1467.0638 1471.0289 1473.7084 1474.4228 1479.7519 1483.7507 1486.9128 1489.3749 1490.5358 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1.0564 1.0512 1.0909 1.0549 1.0749 1.0688 1.0486 1.0747 9.7211 1.0721 1.0713 1.0717 1.0705 1.0701 1.0707 1.0687 1.0679 1.0357 1.0357 1.0356 1.0359 1.0869 1.0865 1.0871 1.0880 1.0872 1.0892 1.0914 1.0984 1.0979 1.0994 1.1003 1.1003 1.0987 1.0952 1.1004 1.1007 1.0930 0.0006 0.0011 0.0020 0.0044 0.0049 0.0070 0.0089 0.0137 0.0123 0.0448 0.0336 0.0267 0.0387 0.0293 0.0435 0.0472 0.0570 0.0451 0.1021 0.0879 0.1334 0.1387 0.1444 0.1902 0.3438 0.2569 0.2342 0.2490 0.3031 0.3249 0.3581 0.3870 0.5902 0.7318 0.5515 3.1178 0.9841 1.1233 0.8543 0.4988 0.4235 0.7629 0.7457 0.6522 1.2038 0.9470 0.6196 1.1028 0.7481 1.8613 1.3254 1.5184 1.3270 1.5274 1.1790 1.7147 1.3214 1.8316 1.4820 1.6312 1.2566 1.5459 1.8662 1.8423 1.6027 1.5788 1.5972 0.9668 1.8096 1.9139 1.5845 1.7009 1.2711 1.2591 1.1918 1.3755 1.1768 1.3916 1.3915 1.3197 1.4186 1.4265 1.4872 1.4835 1.4805 1.5510 1.4170 1.3990 1.4034 1.6488 1.4282 3.2506 1.3449 1.3184 1.3419 1.3501 1.3311 1.3721 1.3293 1.3792 1.3469 1.3451 1.3973 1.3610 1.3943 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