Gaussian 09 GINC-KIMIK2064 CBGUSER 000208493 EM64L-G09RevD.01 10-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 266.18679999999983 0 1 AuxInfo=1/0/N:10,11,21,14,18,19,16,12,13,8,17,5,15,7,6,9,20,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3,17.3,19.1/rA:48OOO1NCC3CCC3CCC3C3CC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s2s6;s5;s5;s6;s9;s7;s13;s12s15;s2;s4;s4;s1s3s17;s15;s5;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s13;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12709.inp" -scrdir="/scratch/" chk=000208493.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 000208493 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 21 21 21 7 20 9 17 20 8 18 19 6 10 11 22 9 12 8 14 23 24 25 13 26 27 28 29 30 31 16 32 15 36 33 34 35 16 21 37 20 38 39 40 41 42 43 44 45 46 47 48 1.4834 1.3711 1.3929 1.4355 1.2031 1.4975 1.4926 1.4929 1.5142 1.5344 1.5342 1.1243 1.4148 1.3969 1.5411 1.5159 1.1136 1.1085 1.1146 1.3948 1.0946 1.095 1.0958 1.0968 1.0949 1.0944 1.3994 1.0909 1.4043 1.0891 1.0972 1.1001 1.1008 1.4012 1.4949 1.0864 1.5264 1.1061 1.1116 1.1023 1.0993 1.1026 1.1023 1.0993 1.1058 1.1001 1.0973 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 8 18 6 6 6 10 10 11 5 5 9 1 1 1 8 8 14 4 4 4 7 7 24 2 2 6 5 5 5 26 26 27 5 5 5 29 29 30 6 6 16 9 9 15 7 7 7 33 33 34 13 13 16 12 12 15 2 2 2 20 20 38 4 4 4 40 40 41 4 4 4 43 43 44 1 1 3 15 15 15 46 46 47 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 18 19 19 10 11 22 11 22 22 9 12 12 8 14 23 14 23 23 7 24 25 24 25 25 6 13 13 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 15 36 36 33 34 35 34 35 35 16 21 21 15 37 37 20 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 3 17 17 46 47 48 47 48 48 118.7543 118.8599 110.8934 111.0256 110.408 110.7343 110.4125 108.5612 111.3659 107.8413 107.8027 120.9544 122.0359 117.0084 101.3865 107.9448 107.2503 114.7187 112.1952 112.3902 107.2839 114.1343 110.2991 111.0177 108.2053 105.7878 112.77 124.5174 122.7116 112.0296 111.0278 111.0072 107.4224 107.4406 107.7078 110.8555 111.1294 112.0692 107.5736 107.4249 107.5811 121.4742 119.214 119.3119 118.7673 121.3442 119.8821 112.1321 110.7953 111.0162 108.2061 106.8822 107.6074 119.7489 120.2259 120.0246 120.2886 119.6023 120.109 110.4966 111.3172 101.6765 112.336 110.0372 110.4821 108.9611 115.0943 108.8455 108.6017 106.7959 108.2297 108.5861 115.0801 109.1276 108.3746 107.0866 108.3 123.1318 107.6058 129.2281 110.7787 112.7667 111.5356 107.1206 107.1451 107.2068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 7 7 17 17 9 9 9 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 10 10 11 11 22 22 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 5 5 12 12 5 5 9 9 1 1 1 14 14 14 23 23 23 1 1 1 8 8 8 23 23 23 2 2 6 6 6 6 32 32 9 9 36 36 13 13 21 21 13 13 13 16 16 16 2 2 38 38 39 39 1 1 1 1 1 2 2 2 2 2 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 7 20 20 9 9 17 17 17 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 20 8 14 23 3 17 6 13 20 38 39 7 24 25 7 24 25 40 41 42 40 41 42 43 44 45 43 44 45 9 12 9 12 9 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 13 2 13 16 32 16 32 4 24 25 4 24 25 4 24 25 33 34 35 33 34 35 33 34 35 15 36 15 36 15 37 15 37 16 21 16 21 12 37 12 37 46 47 48 46 47 48 1 3 1 3 1 3 164.4857 -74.6109 46.7086 -3.7725 178.1811 174.4775 -5.8879 78.1531 -47.3956 -165.0538 149.2949 -87.269 31.6521 -87.5712 35.8649 154.786 -61.8228 60.4087 -177.9339 174.6879 -63.0806 58.5768 171.8405 -66.5201 55.435 -64.7468 56.8926 178.8476 -120.7647 59.656 115.4192 -64.1601 -2.5558 177.8649 -65.2329 174.662 54.8812 58.0343 -62.0708 178.1484 176.1209 56.0158 -63.765 -56.4173 -175.996 63.5989 -179.868 60.5533 -59.8518 62.0222 -57.5565 -177.9616 0.2279 -179.4142 179.8276 0.1855 179.6977 -0.3233 0.1027 -179.9183 -150.5399 84.1301 -31.5401 93.4392 -31.8908 -147.561 -36.4057 -161.7357 82.5941 -47.7073 -168.7215 71.7713 64.474 -56.5402 -176.0474 -165.777 73.2088 -46.2984 -179.8524 -0.7738 -0.2529 178.8257 -0.3178 179.807 179.7032 -0.172 0.0319 -179.6907 -179.0605 1.2169 0.2464 -179.879 179.9695 -0.1559 110.3186 -9.7283 -130.4262 -69.4032 170.5499 49.852 -117.015 65.097 7.9565 -169.9315 131.4963 -46.3917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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= 16290 NPrTT= 81525 LenC2= 13909 LenP2D= 42842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00137 0.00155 0.00306 0.00311 0.00351 0.00379 0.00467 0.00509 0.00534 0.00623 0.01233 0.01422 0.01560 0.01711 0.01987 0.02034 0.02084 0.02112 0.02128 0.02325 0.02463 0.02759 0.03415 0.03997 0.04241 0.04394 0.04738 0.04841 0.05167 0.05348 0.05530 0.05563 0.05601 0.05609 0.05670 0.05916 0.05989 0.06476 0.06841 0.06881 0.07196 0.07214 0.07256 0.07322 0.07475 0.08061 0.09255 0.11790 0.13052 0.14580 0.14948 0.15346 0.15655 0.15795 0.15921 0.15933 0.15987 0.15995 0.16001 0.16005 0.16010 0.16021 0.16033 0.16046 0.16060 0.16085 0.16097 0.16128 0.16166 0.16216 0.16514 0.17285 0.17658 0.18059 0.18931 0.19346 0.20041 0.22320 0.22428 0.23481 0.23678 0.24336 0.24825 0.25002 0.25382 0.25981 0.26026 0.27579 0.28367 0.29064 0.29412 0.29801 0.31025 0.31232 0.31719 0.31844 0.32297 0.32378 0.32411 0.32653 0.32935 0.33065 0.33089 0.33378 0.33403 0.33448 0.33604 0.33649 0.33732 0.33750 0.33820 0.33907 0.33986 0.34045 0.34144 0.34198 0.34246 0.34250 0.34301 0.34416 0.34496 0.34797 0.34873 0.35204 0.35303 0.35940 0.37975 0.41062 0.41633 0.42325 0.45158 0.45652 0.46174 0.47515 0.49777 0.52130 0.91807 RFO step: Lambda=-7.58555632D-09. 1 2 0.00109150 0.00000049 0.00000024 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 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 2.85487 2.63486 2.68216 2.73892 2.35623 2.79722 2.79382 2.79241 2.89221 2.91949 2.94243 2.09274 2.69545 2.66756 2.91330 2.89081 2.08921 2.08982 2.11474 2.66584 2.09100 2.08902 2.08923 2.08510 2.09094 2.09055 2.67571 2.06924 2.68317 2.07146 2.08828 2.08626 2.08449 2.66911 2.87210 2.07145 2.90349 2.08996 2.08653 2.08532 2.11586 2.08677 2.08779 2.11529 2.08663 2.09152 2.09109 2.08517 2.04188 2.06281 1.97516 1.96474 1.95221 1.98575 1.91554 1.87175 1.93136 1.88792 1.86655 2.09221 2.15460 2.03546 1.82074 1.90715 1.86444 1.98885 1.94962 1.92570 1.94916 1.89362 1.96332 1.88756 1.89675 1.87036 2.00073 2.15336 2.12898 1.94895 1.91623 1.95043 1.86970 1.88827 1.88742 1.93635 1.92736 1.92705 1.89335 1.89028 1.88817 2.13045 2.07727 2.07547 2.10152 2.11357 2.06805 1.92863 1.89380 1.93945 1.89028 1.90460 1.90628 2.06461 2.09774 2.12084 2.10528 2.09039 2.08751 1.96859 1.96617 1.83237 1.91452 1.88799 1.88937 1.93150 1.97134 1.90982 1.88431 1.87723 1.88675 1.91064 1.98114 1.91644 1.88176 1.88410 1.88707 2.17827 1.89713 2.20709 1.94550 1.94390 1.94118 1.86994 1.87944 1.88049 2.61958 -1.53051 0.55274 0.01727 -3.08632 -3.10600 0.05203 1.28714 -0.89194 -2.94420 1.31527 -2.88910 -0.82301 -2.73302 -0.65421 1.41188 -1.01565 1.09927 -3.08128 3.02614 -1.14212 0.96051 3.05401 -1.12583 0.98851 -0.98228 1.12107 -3.04777 -2.77437 0.41488 1.33419 -1.75974 -0.68744 2.50182 -1.16861 3.04345 0.94922 0.99750 -1.07363 3.11533 3.03683 0.96571 -1.12852 -0.96457 -3.06448 1.13128 3.11283 1.01292 -1.07450 1.06034 -1.03957 -3.12699 0.07268 -3.08509 -3.11339 0.01202 3.08748 -0.05474 -0.00789 3.13308 -3.05917 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-0.00005 -0.00057 -0.00058 -0.00056 -0.00056 -0.00057 -0.00055 -0.00057 -0.00057 -0.00056 -0.00031 -0.00028 -0.00029 -0.00028 -0.00025 -0.00026 -0.00028 -0.00025 -0.00026 -0.00002 -0.00009 -0.00002 -0.00009 0.00000 0.00000 -0.00002 -0.00003 -0.00005 -0.00026 0.00002 -0.00019 0.00006 0.00006 0.00027 0.00028 -0.00015 -0.00019 -0.00009 -0.00037 -0.00041 -0.00031 -0.00046 -0.00043 -0.00042 -0.00039 -0.00041 -0.00038 2.85483 2.63487 2.68216 2.73893 2.35624 2.79721 2.79379 2.79241 2.89222 2.91949 2.94244 2.09273 2.69548 2.66754 2.91331 2.89081 2.08922 2.08983 2.11475 2.66581 2.09100 2.08903 2.08923 2.08510 2.09093 2.09055 2.67573 2.06924 2.68319 2.07146 2.08827 2.08625 2.08449 2.66909 2.87209 2.07145 2.90348 2.08996 2.08653 2.08532 2.11587 2.08677 2.08779 2.11530 2.08663 2.09149 2.09110 2.08519 2.04187 2.06284 1.97522 1.96473 1.95221 1.98576 1.91556 1.87176 1.93131 1.88792 1.86656 2.09220 2.15463 2.03544 1.82076 1.90711 1.86445 1.98889 1.94961 1.92569 1.94922 1.89360 1.96331 1.88756 1.89671 1.87037 2.00071 2.15335 2.12901 1.94892 1.91622 1.95045 1.86970 1.88829 1.88743 1.93638 1.92734 1.92704 1.89336 1.89027 1.88817 2.13044 2.07730 2.07544 2.10150 2.11355 2.06808 1.92867 1.89380 1.93942 1.89024 1.90462 1.90630 2.06461 2.09776 2.12081 2.10530 2.09037 2.08751 1.96856 1.96619 1.83234 1.91456 1.88798 1.88936 1.93150 1.97134 1.90982 1.88430 1.87725 1.88675 1.91066 1.98113 1.91647 1.88175 1.88410 1.88705 2.17824 1.89718 2.20706 1.94553 1.94390 1.94113 1.86996 1.87950 1.88044 2.61932 -1.53074 0.55248 0.01718 -3.08638 -3.10541 0.05261 1.28699 -0.89214 -2.94438 1.31482 -2.88954 -0.82346 -2.73342 -0.65459 1.41149 -1.01572 1.09919 -3.08137 3.02603 -1.14225 0.96038 3.05402 -1.12582 0.98850 -0.98219 1.12116 -3.04771 -2.77440 0.41481 1.33419 -1.75978 -0.68746 2.50176 -1.16848 3.04361 0.94936 0.99763 -1.07346 3.11548 3.03695 0.96585 -1.12839 -0.96450 -3.06444 1.13135 3.11289 1.01295 -1.07444 1.06043 -1.03951 -3.12690 0.07272 -3.08505 -3.11332 0.01210 3.08745 -0.05475 -0.00795 3.13304 -3.05974 1.14104 -0.88380 1.14500 -0.93741 -2.96225 -1.05203 -3.13443 1.12391 -0.94328 -3.01330 1.17375 1.08542 -0.98460 -3.08074 -2.98820 1.22497 -0.87117 3.11806 -0.03502 -0.00592 3.12418 -0.00240 -3.13948 3.13979 0.00271 -0.00479 3.13772 -3.13519 0.00732 0.00887 -3.13723 -3.13365 0.00343 1.08065 -1.00689 -3.10476 -2.06000 2.13564 0.03778 -2.79617 0.38425 -0.58915 2.59127 1.46828 -1.63449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004290 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.680887e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 21 21 21 7 20 9 17 20 8 18 19 6 10 11 22 9 12 8 14 23 24 25 13 26 27 28 29 30 31 16 32 15 36 33 34 35 16 21 37 20 38 39 40 41 42 43 44 45 46 47 48 1.5107 1.3943 1.4193 1.4494 1.2469 1.4802 1.4784 1.4777 1.5305 1.5449 1.5571 1.1074 1.4264 1.4116 1.5417 1.5298 1.1056 1.1059 1.1191 1.4107 1.1065 1.1055 1.1056 1.1034 1.1065 1.1063 1.4159 1.095 1.4199 1.0962 1.1051 1.104 1.1031 1.4124 1.5199 1.0962 1.5365 1.106 1.1041 1.1035 1.1197 1.1043 1.1048 1.1194 1.1042 1.1068 1.1066 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 8 8 18 6 6 6 10 10 11 5 5 9 1 1 1 8 8 14 4 4 4 7 7 24 2 2 6 5 5 5 26 26 27 5 5 5 29 29 30 6 6 16 9 9 15 7 7 7 33 33 34 13 13 16 12 12 15 2 2 2 20 20 38 4 4 4 40 40 41 4 4 4 43 43 44 1 1 3 15 15 15 46 46 47 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 18 19 19 10 11 22 11 22 22 9 12 12 8 14 23 14 23 23 7 24 25 24 25 25 6 13 13 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 15 36 36 33 34 35 34 35 35 16 21 21 15 37 37 20 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 3 17 17 46 47 48 47 48 48 116.9912 118.1904 113.1681 112.5712 111.8532 113.7749 109.7522 107.2436 110.6585 108.17 106.9454 119.8747 123.4494 116.6233 104.3207 109.2714 106.8248 113.9525 111.7053 110.3344 111.6784 108.4966 112.4898 108.1494 108.6757 107.1637 114.6334 123.3783 121.9814 111.6665 109.792 111.7515 107.1256 108.1902 108.1412 110.9447 110.4296 110.4119 108.4808 108.305 108.1843 122.0656 119.0188 118.9157 120.4081 121.0984 118.4904 110.5026 108.5066 111.1225 108.3052 109.1256 109.222 118.2936 120.1914 121.5149 120.6237 119.7704 119.6054 112.7916 112.6532 104.9868 109.6938 108.1739 108.2529 110.6668 112.9492 109.4248 107.9631 107.5574 108.103 109.4718 113.5112 109.804 107.8168 107.9509 108.1214 124.8055 108.6973 126.4571 111.4689 111.3772 111.2216 107.1396 107.684 107.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 7 7 17 17 9 9 9 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 10 10 11 11 22 22 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 5 5 12 12 5 5 9 9 1 1 1 14 14 14 23 23 23 1 1 1 8 8 8 23 23 23 2 2 6 6 6 6 32 32 9 9 36 36 13 13 21 21 13 13 13 16 16 16 2 2 38 38 39 1 1 1 1 1 2 2 2 2 2 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 7 7 7 20 20 9 9 17 17 17 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 8 14 23 3 17 6 13 20 38 39 7 24 25 7 24 25 40 41 42 40 41 42 43 44 45 43 44 45 9 12 9 12 9 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 13 2 13 16 32 16 32 4 24 25 4 24 25 4 24 25 33 34 35 33 34 35 33 34 35 15 36 15 36 15 37 15 37 16 21 16 21 12 37 12 37 46 47 48 46 47 48 1 3 1 3 1 150.0911 -87.6919 31.6694 0.9894 -176.8332 -177.9607 2.9809 73.7475 -51.1045 -168.69 75.3596 -165.5334 -47.1553 -156.5903 -37.4833 80.8948 -58.1926 62.9833 -176.5446 173.3853 -65.4389 55.0333 174.9818 -64.5051 56.6376 -56.2804 64.2326 -174.6246 -158.9598 23.771 76.4433 -100.8259 -39.3872 143.3437 -66.9566 174.3769 54.3864 57.1523 -61.5142 178.4953 173.9976 55.3312 -64.6594 -55.2659 -175.5818 64.8178 178.3518 58.0359 -61.5645 60.7532 -59.5627 -179.1631 4.1645 -176.7624 -178.3842 0.6889 176.8994 -3.1363 -0.4519 179.5124 -175.2775 65.4098 -50.6057 65.6358 -53.6769 -169.6924 -60.2444 -179.5571 64.4274 -54.0283 -172.6335 67.2672 62.2061 -56.3991 -176.4984 -171.195 70.1998 -49.8995 178.6526 -2.0015 -0.3384 179.0075 -0.1378 -179.879 179.8978 0.1567 -0.2716 179.7929 -179.6343 0.4302 0.5048 -179.7537 -179.5607 0.1809 61.9252 -57.6796 -177.8844 -118.0082 122.387 2.1822 -160.182 22.041 -33.7317 148.4913 84.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:10,11,21,14,18,19,16,12,13,8,17,5,15,7,6,9,20,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3,17.3,19.1/rA:48OOO1NCC3CCC3CCC3C3CC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s2s6;s5;s5;s6;s9;s7;s13;s12s15;s2;s4;s4;s1s3s17;s15;s5;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s13;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329323 0.000000 2.265115 3.066737 0.000000 3.601849 6.926014 5.010426 0.000000 5.875688 2.732819 5.283619 9.377756 0.000000 4.981239 2.338215 4.898758 8.354860 1.514244 0.000000 1.483385 4.625688 2.758932 2.447192 6.998828 6.062377 0.000000 2.340518 5.613153 4.180835 1.497495 8.050041 6.971382 1.541088 0.000000 3.609632 1.392865 3.838515 7.033828 2.549235 1.414832 4.777385 5.633157 0.000000 7.065810 3.844547 6.661931 10.601604 1.534443 2.508519 8.290402 9.214059 3.615287 0.000000 6.604853 3.773128 5.653762 9.941085 1.534204 2.503446 7.511414 8.715395 3.570631 2.534489 0.000000 5.752423 3.618623 5.945289 8.849931 2.547232 1.396913 6.684951 7.457200 2.397533 3.094541 3.125928 0.000000 3.145306 2.467278 4.109998 6.195833 3.846976 2.465821 4.160008 4.747439 1.394836 4.793544 4.750124 2.803886 0.000000 2.425702 4.801878 3.136315 3.322768 6.732993 5.721107 1.515904 2.574237 4.643047 8.103886 7.004008 6.132404 3.972453 0.000000 4.305053 3.719866 5.339173 6.893610 4.349653 2.835563 5.066959 5.483833 2.408963 5.110286 5.092680 2.428954 1.404336 4.586471 0.000000 5.486914 4.159295 6.139791 8.214700 3.837459 2.439496 6.272987 6.826275 2.770895 4.401108 4.416740 1.399436 2.426599 5.652204 1.401215 0.000000 2.340094 1.435477 2.469876 5.877091 4.159054 3.671748 3.751600 4.619862 2.435321 5.183421 5.160059 4.826867 2.880788 4.353124 4.282268 5.078630 0.000000 4.576163 7.863909 6.153069 1.492618 10.419211 9.383036 3.718464 2.462655 8.014155 11.543407 11.118239 9.884042 7.133461 4.744839 7.825951 9.199923 6.690480 0.000000 4.529246 7.730521 5.795936 1.492881 9.963313 8.859774 3.184074 2.464827 7.643179 11.238827 10.373422 9.177463 6.703422 3.403044 7.162504 8.423574 6.867758 2.451659 0.000000 1.371124 2.434142 1.203121 4.735593 4.989581 4.391431 2.457082 3.635365 3.130136 6.249199 5.651240 5.408071 3.231587 3.068696 4.548318 5.482090 1.526427 5.750070 5.638814 0.000000 4.673767 4.980032 6.125297 6.516752 5.844497 4.330360 5.145577 5.191914 3.784190 6.557735 6.539729 3.796642 2.514035 4.634712 1.494861 2.508824 5.243150 7.337366 6.606474 5.295756 0.000000 5.454786 2.184413 4.654231 9.019288 1.124334 2.154285 6.640855 7.738860 2.604541 2.162359 2.161640 3.448097 3.999019 6.572616 4.816615 4.593475 3.500398 10.019688 9.732703 4.411396 6.284295 0.000000 2.102427 5.027922 2.547931 2.554717 7.444227 6.687631 1.113578 2.216209 5.427675 8.780721 7.878235 7.445167 5.027294 2.196370 6.035649 7.175297 4.057937 3.786456 3.404200 2.634288 6.223505 6.956748 0.000000 2.803078 5.783999 4.796517 2.197428 8.029774 6.805925 2.197518 1.108493 5.535852 9.137019 8.704250 7.092064 4.442154 2.676810 4.921825 6.285445 4.974889 2.999828 2.619606 4.144266 4.381255 7.866212 3.118731 0.000000 2.317992 5.443577 4.327303 2.154723 8.013333 6.984095 2.165755 1.114573 5.589567 9.066362 8.843998 7.562428 4.768923 3.441600 5.628914 6.991997 4.291958 2.528816 3.394955 3.589149 5.415774 7.623360 2.690477 1.772943 0.000000 7.702690 4.636865 7.413127 11.149447 2.193810 2.826156 8.860536 9.743529 4.120972 1.094645 2.793892 2.893813 5.126193 8.531823 5.145668 4.182227 6.004586 12.117992 11.680410 6.989325 6.529108 3.095808 9.431098 9.556714 9.659036 0.000000 7.773950 4.462455 7.129718 11.350402 2.181587 3.464255 9.006810 10.000510 4.491882 1.094997 2.810642 4.133636 5.755079 8.866796 6.164704 5.471013 5.752587 12.294773 12.035675 6.829899 7.625818 2.475562 9.397104 10.005935 9.827599 1.764948 0.000000 6.885483 3.745351 6.751086 10.415877 2.181955 2.730099 8.207030 8.989581 3.549970 1.095828 3.491548 3.338986 4.620500 8.178969 4.993952 4.448710 4.928988 11.241009 11.141933 6.170956 6.372052 2.526831 8.737328 8.901710 8.724498 1.765824 1.769126 0.000000 6.051319 3.612913 4.923306 9.236423 2.180567 2.733430 6.805030 8.097301 3.477700 3.491492 1.096795 3.410045 4.554183 6.208015 4.981614 4.498140 4.879296 10.483413 9.604550 5.083582 6.359966 2.512526 7.111527 8.133055 8.325918 3.805229 3.813404 4.335821 0.000000 7.356169 4.412796 6.177136 10.726672 2.182541 3.461988 8.281413 9.539126 4.462779 2.799952 1.094853 4.152768 5.724562 7.845095 6.151486 5.480593 5.747299 11.896573 11.212748 6.282403 7.611703 2.486113 8.542448 9.608857 9.630030 3.145758 2.632147 3.812749 1.768276 0.000000 7.248121 4.563683 6.475438 10.479337 2.193908 2.807314 8.089838 9.234828 4.063627 2.808386 1.094407 2.911148 5.063252 7.435243 5.104879 4.178178 5.970160 11.677591 10.797594 6.425436 6.486362 3.095949 8.548461 9.105903 9.422341 2.623337 3.185546 3.808398 1.766234 1.766433 0.000000 6.811071 4.487709 6.844260 9.903577 2.752613 2.151479 7.719775 8.526811 3.392664 2.948658 3.018869 1.090871 3.894685 7.094046 3.411916 2.154798 5.784220 10.960259 10.183250 6.392916 4.662552 3.826119 8.452092 8.148092 8.651042 2.391609 3.900011 3.393214 3.520604 3.943646 2.468728 0.000000 2.605488 4.555658 3.646916 3.913825 6.288712 5.112717 2.180587 2.896595 4.096617 7.581117 6.624097 5.336721 3.217741 1.097174 3.611273 4.701994 4.306908 5.216203 3.926354 3.314878 3.565298 6.283694 3.108124 2.601102 3.661706 7.908079 8.430999 7.630335 5.923336 7.556697 6.939421 6.304314 0.000000 3.388536 5.898185 4.056854 3.112923 7.746304 6.714569 2.166193 2.817257 5.691549 9.128337 7.921267 7.014851 4.944654 1.100124 5.385688 6.433755 5.433020 4.572896 2.738774 4.106945 5.210641 7.624787 2.634009 2.844976 3.865525 9.507693 9.899590 9.230583 7.077824 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1.106273 3.374214 4.739450 7.644706 5.097228 4.503888 5.220787 9.813573 11.224449 5.371040 6.493030 3.086569 7.075679 9.344284 8.892225 2.607454 3.188044 3.826131 1.791105 1.792241 0.000000 7.511506 4.557280 6.237244 10.970325 2.805304 2.165938 8.476774 9.838522 3.413400 2.623927 3.677724 1.094994 3.901769 8.282651 3.439111 2.168683 5.845550 11.380344 12.185834 6.397189 4.726471 3.722802 8.508677 9.937442 10.011884 2.226795 3.699861 2.629217 4.305099 4.503509 3.383645 0.000000 2.684252 5.609230 4.036547 3.534325 7.929242 6.842235 2.178417 2.856847 5.554504 9.345677 7.890562 7.256673 4.644251 1.105069 5.280799 6.595612 4.637828 4.659161 4.379994 3.607541 4.944964 7.952791 3.092136 2.589148 3.804731 9.607704 10.110203 9.598482 7.009912 8.787150 8.100709 8.309413 0.000000 3.427774 6.516933 4.220431 2.731161 8.695815 7.769482 2.151995 2.780068 6.582374 10.148874 8.340462 8.234414 5.873371 1.104000 6.511599 7.690098 5.585840 3.548871 3.801579 4.221553 6.279455 8.781031 2.561784 3.036382 3.828770 10.331809 10.835168 10.566754 7.372540 9.157422 8.461659 9.224115 1.790626 0.000000 2.800566 5.061942 2.933585 4.065958 7.026457 6.048488 2.184732 3.529326 4.942138 8.438076 6.715313 6.464512 4.254013 1.103064 4.867034 5.964886 4.399089 4.700491 5.289249 3.078607 4.841221 7.214589 2.470221 3.789428 4.344534 8.573825 9.169415 8.861532 5.817741 7.606030 6.782375 7.437456 1.799080 1.799284 0.000000 3.117001 2.768999 3.396563 6.517201 4.746864 3.475839 4.171940 5.275672 2.188397 6.012045 5.251177 3.903020 1.096168 3.992014 2.168522 3.419807 2.568121 7.304826 7.513966 2.753201 2.729656 4.789373 4.705448 5.115251 5.590288 6.371252 6.872874 6.069839 4.706764 6.234015 5.573398 4.997831 3.695241 5.068323 3.613124 0.000000 7.267346 5.316480 6.487997 10.436484 4.768966 3.457572 8.067680 9.384739 3.899618 5.015715 5.535595 2.178926 3.428628 7.479022 2.174006 1.096164 6.188306 11.102885 11.521460 6.498581 2.769699 5.513765 8.336279 9.281227 9.795004 4.709602 6.117375 4.853045 5.774942 6.547911 5.205677 2.489663 7.271704 8.352198 6.658530 4.328145 0.000000 2.468301 2.135085 3.300516 6.131989 4.820802 4.090204 3.961687 4.691615 2.735785 6.197622 5.322350 5.057630 2.734500 4.545569 4.087637 5.067547 1.105961 6.785307 7.045791 2.174658 4.827389 4.375610 4.446713 4.608521 4.564790 6.865885 6.799387 6.262064 4.655214 6.043005 6.017120 6.081517 4.377415 5.621864 4.533651 2.176059 6.092595 0.000000 2.825086 2.036538 3.018772 6.223090 4.598525 4.427146 4.193997 4.855706 3.332453 6.032327 4.782806 5.692303 3.942156 5.205404 5.356351 6.081849 1.104144 6.506838 7.238468 2.153626 6.329198 3.941572 4.295714 5.110999 4.399941 6.800198 6.369724 6.295515 4.009075 5.233503 5.661884 6.587514 5.367751 6.183625 5.191034 3.647091 7.169828 1.790876 0.000000 4.075783 7.071431 4.467330 2.134255 9.262004 8.839293 2.817672 2.727741 7.716126 10.783901 8.572077 9.705040 7.574801 3.636561 8.595670 9.606994 6.041872 1.103503 3.406852 4.669967 8.835665 9.128555 2.204239 3.774805 2.962341 11.109749 11.176271 11.381568 7.474283 9.053745 8.891972 10.628425 4.530932 3.316959 4.161258 6.872854 10.464982 6.466500 6.094559 0.000000 4.648063 7.781717 5.573381 2.174921 10.176521 9.821985 3.666788 2.806617 8.614472 11.713081 9.608280 10.800028 8.515175 4.754640 9.654066 10.735676 6.574413 1.119665 2.800874 5.460296 9.892873 9.863343 3.383189 3.719396 2.558427 12.174180 12.039918 12.239732 8.509012 10.006930 10.085036 11.760394 5.396251 4.515640 5.503137 7.716229 11.650471 6.882932 6.388961 1.798185 0.000000 5.409693 8.696007 6.169611 2.119210 10.986732 10.491666 4.066031 3.414835 9.309109 12.515822 10.340805 11.305858 9.029699 4.622986 9.990747 11.090758 7.564339 1.104270 2.658542 6.244112 10.039213 10.832761 3.787061 4.213234 3.728905 12.844057 12.929815 13.076578 9.244264 10.832923 10.648372 12.259211 5.324120 3.986919 5.345660 8.226706 11.902841 7.838916 7.597824 1.781100 1.800397 0.000000 5.783143 9.406439 7.256558 2.119561 11.947710 11.235513 4.572710 3.408482 9.913891 13.481356 11.576829 11.952166 9.372507 4.851584 10.252046 11.519982 8.113007 2.668914 1.104810 6.973676 10.017540 11.738413 4.874183 3.571877 3.914436 13.864670 14.006219 13.876340 10.508071 12.188116 11.929886 12.987072 5.076011 4.197013 5.849045 8.401546 12.275349 8.058124 8.220929 3.655051 3.125840 2.399600 0.000000 5.151464 8.683866 6.908462 2.180872 11.351296 10.732707 4.305546 2.815319 9.368394 12.884646 11.099978 11.583742 8.950799 5.028219 9.987879 11.262274 7.295195 2.799148 1.119362 6.397432 9.900553 10.988148 4.707785 2.891798 2.863554 13.397488 13.346254 13.217448 10.041886 11.645372 11.606339 12.635634 5.148652 4.745383 6.075303 7.954604 12.108060 7.187207 7.222916 3.829338 2.690115 3.100017 1.797321 0.000000 4.881811 8.511498 6.753514 2.123300 11.155323 10.319883 3.949442 2.691071 8.938307 12.662346 11.004561 10.984096 8.272092 4.135944 9.122887 10.461166 7.170616 3.401594 1.104198 6.217887 8.797381 10.912211 4.627633 2.305086 3.325461 13.090596 13.257206 12.934201 9.986989 11.695088 11.403118 12.055514 4.003361 3.762712 5.230600 7.230357 11.202376 6.906174 7.360977 4.235258 3.820316 3.650947 1.786569 1.800303 0.000000 5.603933 5.274706 6.032062 8.382506 6.428244 4.919255 6.360683 7.308638 4.218166 7.253699 7.208563 4.500752 2.888153 5.635823 2.183171 3.281524 5.311408 9.412548 9.148267 5.517751 1.106782 6.689973 7.052747 6.852880 7.840555 7.384892 8.290512 7.015612 6.952992 8.265292 7.264062 5.391119 4.970595 6.507650 5.244632 2.817745 3.519176 4.678103 6.340593 9.085645 9.974808 10.200762 9.951475 9.720936 8.586264 0.000000 5.128714 5.250611 5.201759 7.574049 6.399234 4.911473 5.549413 6.692600 4.195353 7.361759 6.808914 4.513496 2.858450 4.572034 2.181849 3.305213 5.260952 8.495130 8.484901 4.993998 1.106555 6.821739 6.104559 6.414435 7.370630 7.339931 8.385733 7.381038 6.431656 7.905760 6.695706 5.413101 4.110252 5.332040 3.964868 2.760666 3.561489 4.904991 6.357283 8.059680 9.190731 9.189523 9.167713 9.198025 8.024725 1.780809 0.000000 6.639819 5.927170 6.509511 9.331241 6.428894 4.918212 7.233153 8.384978 4.633020 7.048978 7.086198 4.076327 3.467208 6.339686 2.177522 2.663701 6.270258 10.236872 10.228699 6.318798 1.103427 6.965727 7.746471 8.076603 8.987771 6.909909 8.140578 6.886445 6.982084 8.175004 6.873494 4.747901 5.870349 7.111916 5.686303 3.800727 2.412790 5.886662 7.350254 9.768095 10.895715 10.954307 10.934222 10.905793 9.736446 1.784508 1.785010 0.000000 0.5828013 0.1214389 0.1073523 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= 255 255 255 255 255 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 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 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 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= 16290 NPrTT= 81525 LenC2= 13497 LenP2D= 41249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -942.668320416219 -942.719458372592 -0.051137956373 -942.986187922449 -0.266729549857 -941.960282200616 1.025905721833 -943.040516370378 -1.080234169762 -943.146841020113 -0.106324649735 -943.148957281489 -0.002116261376 -943.149168161165 -0.000210879676 -943.149205474362 -0.000037313197 -943.149208883435 -0.000003409073 -943.149147635047 0.000061248388 -943.149151318831 -0.000003683784 -943.149150098044 0.000001220787 -943.149151536995 -0.000001438951 -943.149151589871 -0.000000052876 -943.149151591102 -0.000000001231 -943.149151591204 -0.000000000102 -943.149151591296 -0.000000000091 -943.149151591 18 9.393753762438e+02 -5.678856064197e+03 2.056032572527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85551011e-01 1.27140065e+00 4.93718888e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002110737 0.016174027 -0.000708674 -0.005469798 -0.005888230 -0.006638124 0.006310950 -0.071295610 0.004345962 -0.000007862 0.021829804 0.007072651 0.006678918 -0.004740672 -0.011479415 0.003168686 -0.000931424 -0.002410407 -0.001192140 0.008205551 -0.004872696 0.012345990 -0.012400868 -0.008857033 -0.011072839 -0.007921256 -0.002766906 -0.001534940 0.001505054 -0.003868680 0.002206081 -0.005203432 0.000788396 -0.007709893 -0.000512846 0.002653517 0.003637910 0.003560344 0.000819306 -0.003443698 -0.013145736 0.008220739 0.002985352 0.002720408 0.002373027 -0.003723666 0.000149296 0.002528051 -0.000790060 -0.006911256 -0.017528552 0.003389324 -0.014999151 -0.004780583 0.003357282 -0.016344413 -0.007523046 -0.006736063 0.058715076 -0.014056068 0.004980940 0.007860947 0.006637034 -0.007275438 0.004116149 0.009987403 0.000838097 0.006700411 0.005138471 -0.000531338 0.001196730 0.005163582 0.003846493 -0.005784010 0.004223329 -0.004761762 0.001648003 0.005926947 -0.003011973 -0.005298723 -0.004309903 0.001557236 0.005099499 -0.003264681 0.004524666 -0.002260992 0.002208460 -0.003560803 -0.004620273 -0.004890806 -0.005127595 0.002705037 0.005422499 -0.003778866 -0.000895784 0.000658996 -0.001344571 0.006057444 0.000379272 -0.001565052 -0.001477905 0.000628942 0.000191913 -0.002050519 -0.000430294 0.001842422 0.001211197 0.000078775 -0.002224148 0.003210798 0.005673905 0.003564385 -0.001811036 0.001015679 0.006936354 0.003767928 0.003865354 -0.001048956 0.000782063 -0.001353984 -0.003014169 0.009051459 0.005043839 0.001734726 -0.000027438 0.001356250 0.002025446 0.000291999 0.000843495 -0.002319090 0.010545899 0.003055698 0.004964644 0.003315549 0.000608080 -0.001140465 0.004794617 0.000515074 0.004444651 -0.000376449 -0.002057909 -0.001036540 -0.000317268 0.004565028 0.071295610 0.009630572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.173186263760 -943.173254120322 -0.000067856562 -943.173468367544 -0.000214247221 -943.173469393183 -0.000001025639 -943.173468959631 0.000000433552 -943.173470689586 -0.000001729955 -943.173470891781 -0.000000202195 -943.173470895387 -0.000000003606 -943.173470895494 -0.000000000107 -943.173470895597 -0.000000000103 -943.173470895556 0.000000000041 -943.173470896 11 9.384154226702e+02 -5.579193643257e+03 2.006880626776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811198 -18.792501 -18.768613 -13.999642 -10.034978 -9.972276 -9.964655 -9.954368 -9.928999 -9.917556 -9.916952 -9.908032 -9.899040 -9.895598 -9.893243 -9.892126 -9.888446 -9.887455 -9.887337 -9.872380 -9.863261 -1.013760 -0.969488 -0.937248 -0.844681 -0.772591 -0.728451 -0.719178 -0.688650 -0.669585 -0.651998 -0.643514 -0.635296 -0.610929 -0.598030 -0.583274 -0.544889 -0.536499 -0.518367 -0.503662 -0.496337 -0.467773 -0.457683 -0.444417 -0.430299 -0.423227 -0.420628 -0.420118 -0.409509 -0.397110 -0.390158 -0.380946 -0.378544 -0.370856 -0.368641 -0.367041 -0.354218 -0.351566 -0.349640 -0.341034 -0.337654 -0.335056 -0.330192 -0.326053 -0.321924 -0.320456 -0.317348 -0.312328 -0.300476 -0.295972 -0.290711 -0.282075 -0.273842 -0.267033 -0.263275 -0.262079 -0.235000 -0.206647 -0.184228 -0.170220 -0.054867 -0.025217 -0.015709 0.030514 0.059951 0.072220 0.085757 0.091153 0.094945 0.100214 0.102346 0.107057 0.111042 0.115341 0.119044 0.121474 0.128458 0.133486 0.137135 0.137933 0.146384 0.147416 0.151380 0.155578 0.157531 0.160142 0.164848 0.170926 0.171672 0.173553 0.180303 0.185838 0.186188 0.188552 0.189932 0.196006 0.199860 0.202499 0.204831 0.210954 0.219038 0.222707 0.227798 0.231993 0.234283 0.237771 0.244025 0.256307 0.256630 0.259245 0.271356 0.278660 0.282727 0.288879 0.293588 0.296590 0.306946 0.310025 0.310526 0.316137 0.322957 0.325164 0.328979 0.335320 0.344794 0.346188 0.357354 0.362814 0.365706 0.370066 0.375025 0.380887 0.392584 0.396656 0.401062 0.405051 0.410299 0.416411 0.422246 0.431008 0.440478 0.452862 0.457640 0.461040 0.466296 0.472081 0.476890 0.479276 0.495466 0.503716 0.504890 0.529508 0.533261 0.552640 0.576848 0.585035 0.597903 0.621768 0.637203 0.642028 0.652455 0.665557 0.695465 0.708018 0.727910 0.761838 0.762231 0.780866 0.793803 0.804697 0.827879 0.840676 0.865277 0.880722 0.895025 0.902707 0.904933 0.911613 0.924707 0.935676 0.945798 0.960431 0.977112 0.980345 1.000563 1.011103 1.014139 1.021084 1.039118 1.051227 1.061191 1.070440 1.076223 1.080043 1.090094 1.102274 1.106624 1.111742 1.115532 1.122515 1.127686 1.139974 1.142826 1.152030 1.165121 1.166436 1.185074 1.216525 1.222136 1.254011 1.262999 1.270742 1.297398 1.314080 1.350893 1.361627 1.368719 1.473449 1.475051 1.480105 1.698884 1.754970 1.844390 22.326822 22.393608 22.481496 22.537820 22.551141 22.567026 22.586838 22.595220 22.604808 22.633768 22.635990 22.648381 22.658023 22.697712 22.722920 22.727887 22.818043 31.511180 41.516423 41.540804 41.579193 29.115633 29.115892 29.116811 22.050367 15.956595 15.956881 15.959555 15.955294 15.957542 15.957862 15.957703 15.956211 15.954256 15.953086 15.958917 15.954454 15.954710 15.956016 15.955949 15.956899 15.957026 2.473419 2.537938 2.816365 1.755794 1.519285 1.569649 1.455458 1.629773 1.486603 1.694853 1.418227 1.432124 1.517365 1.357056 1.671018 1.541251 1.540086 1.539122 1.451166 1.424446 1.511638 1.517379 1.269979 1.074212 1.374719 1.223200 1.309062 1.411994 1.916986 1.239633 1.073315 1.264076 1.243375 1.169753 0.966527 1.165954 1.382032 1.155719 1.276471 1.352272 1.249639 1.182799 1.275441 1.402978 1.288563 1.323366 1.385613 1.372676 1.603460 1.744049 1.321752 1.343420 1.518480 1.744233 2.183925 2.366263 1.255229 1.592561 1.666310 2.275678 1.447015 1.591007 2.275455 1.784250 1.301627 1.228234 1.379079 1.224744 1.258067 1.508744 1.148021 1.257727 1.101073 1.514353 1.360053 1.274544 1.094043 1.114087 1.114907 1.170554 1.384231 1.733745 1.358910 1.082239 1.062058 1.352899 1.092660 1.106005 1.179831 1.418843 1.077419 1.336186 1.207412 1.222446 1.329515 1.110230 1.436109 1.327081 1.450959 1.346726 1.543386 1.688557 1.496462 1.290822 1.390129 1.302057 1.251836 1.474412 1.245261 1.578257 1.318218 1.574248 1.621445 1.448305 1.746803 1.401564 1.405091 1.538316 1.751711 1.905225 1.463126 1.571560 1.580915 1.396294 1.632205 1.612768 1.832875 2.219759 1.618269 2.147284 1.957925 2.113361 2.025488 2.224063 1.893381 1.968243 2.038739 1.803063 2.149508 2.106620 2.320600 2.083592 2.048482 2.075572 2.320686 1.906406 1.964932 1.754641 2.019361 2.989845 1.916224 1.899459 2.016789 2.262973 2.166660 1.893806 2.857311 2.384825 2.632195 2.439873 2.280331 2.702879 1.904271 2.306505 2.085153 2.330128 2.543560 2.597980 2.620809 2.777098 2.634246 2.802295 2.790533 2.853647 2.925021 3.135517 2.952421 3.001261 2.830460 2.872621 2.978912 2.917608 2.931057 2.956594 2.956189 2.894607 2.737146 2.679408 2.732189 2.654663 2.760230 2.682225 2.742386 2.648797 2.616858 2.642936 2.713156 2.722998 2.626182 2.663453 2.803502 2.612413 2.679786 2.731998 2.730078 2.783955 2.872888 2.995035 2.789776 2.641322 2.747108 2.666088 2.797182 3.147680 2.778014 2.885685 3.129966 3.682340 3.242902 5.081202 5.265081 5.416201 57.409127 57.405340 57.405873 57.394047 57.406580 57.394136 57.397019 57.405981 57.406061 57.387387 57.389387 57.389818 57.397789 57.389023 57.397598 57.394251 57.385560 80.072692 105.847968 105.840853 105.840531 9.384154226702D+02 PT21674.400S 2017-11-10T03:36:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290545 -0.258302 -0.187441 -0.092969 -0.215517 0.376439 0.038821 -0.427637 0.191404 -0.714484 -0.711954 -0.394528 -0.608434 -0.729365 0.489762 -0.434682 -0.449035 -0.630262 -0.627058 0.282244 -0.829290 0.254469 0.264659 0.203914 0.233922 0.207514 0.216005 0.228084 0.234580 0.214994 0.208260 0.235494 0.240093 0.216971 0.263627 0.291480 0.232926 0.238168 0.245474 0.233522 0.199751 0.225583 0.232562 0.200937 0.219321 0.235014 0.218327 0.227182 0.00000 -9.97228 -9.96465 -9.95437 -9.92900 -9.91756 -9.91695 -9.90803 -9.89904 -9.89560 -9.89324 -9.89213 -9.88845 -9.88746 -9.88734 -9.87238 -9.86326 -1.01376 -0.96949 -0.93725 -0.84468 -0.77259 -0.72845 -0.71918 -0.68865 -0.66958 -0.65200 -0.64351 -0.63530 -0.61093 -0.59803 -0.58327 -0.54489 -0.53650 -0.51837 -0.50366 -0.49634 -0.46777 -0.45768 -0.44442 -0.43030 -0.42323 -0.42063 -0.42012 -0.40951 -0.39711 -0.39016 -0.38095 -0.37854 -0.37086 -0.36864 -0.36704 -0.35422 -0.35157 -0.34964 -0.34103 -0.33765 -0.33506 -0.33019 -0.32605 -0.32192 -0.32046 -0.31735 -0.31233 -0.30048 -0.29597 -0.29071 -0.28208 -0.27384 -0.26703 -0.26328 -0.26208 -0.23500 -0.20665 -0.18423 -0.17022 -0.05487 -0.02522 -0.01571 0.03051 0.05995 0.07222 0.08576 0.09115 0.09494 0.10021 0.10235 0.10706 0.11104 0.11534 0.11904 0.12147 0.12846 0.13349 0.13713 0.13793 0.14638 0.14742 0.15138 0.15558 0.15753 0.16014 0.16485 0.17093 0.17167 0.17355 0.18030 0.18584 0.18619 0.18855 0.18993 0.19601 0.19986 0.20250 0.20483 0.21095 0.21904 0.22271 0.22780 0.23199 0.23428 0.23777 0.24403 0.25631 0.25663 0.25924 0.27136 0.27866 0.28273 0.28888 0.29359 0.29659 0.30695 0.31003 0.31053 0.31614 0.32296 0.32516 0.32898 0.33532 0.34479 0.34619 0.35735 0.36281 0.36571 0.37007 0.37503 0.38089 0.39258 0.39666 0.40106 0.40505 0.41030 0.41641 0.42225 0.43101 0.44048 0.45286 0.45764 0.46104 0.46630 0.47208 0.47689 0.47928 0.49547 0.50372 0.50489 0.52951 0.53326 0.55264 0.57685 0.58504 0.59790 0.62177 0.63720 0.64203 0.65245 0.66556 0.69546 0.70802 0.72791 0.76184 0.76223 0.78087 0.79380 0.80470 0.82788 0.84068 0.86528 0.88072 0.89502 0.90271 0.90493 0.91161 0.92471 0.93568 0.94580 0.96043 0.97711 0.98035 1.00056 1.01110 1.01414 1.02108 1.03912 1.05123 1.06119 1.07044 1.07622 1.08004 1.09009 1.10227 1.10662 1.11174 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85926 0.94986 0.90705 1.04428 1.18848 1.17780 0.23757 0.39009 0.39829 1.13232 0.85935 0.94258 0.91090 1.00425 1.27322 1.15654 0.19931 0.43132 0.35441 1.13255 0.85912 0.97871 0.85771 1.22134 1.04922 1.10141 0.42269 0.22511 0.37244 1.15938 0.83098 0.83064 0.72622 0.91451 0.90666 1.19156 0.10398 0.05011 0.38220 1.17431 0.81412 0.72236 0.59152 0.87026 0.86394 0.88859 0.01504 0.06486 0.15622 1.17437 0.81388 0.75153 0.43774 0.88113 0.82033 0.88883 -0.11187 0.08989 -0.05914 1.17451 0.81396 0.75086 0.55729 0.76238 0.92713 0.83153 0.01491 0.12450 0.03338 1.17435 0.81415 0.73241 0.64113 0.81547 0.90834 0.90653 0.03164 0.14522 0.21250 1.17445 0.81378 0.77147 0.34909 0.85491 0.86689 0.80955 -0.05313 0.12207 0.04970 1.17426 0.81430 0.72390 0.70558 0.87058 0.91753 0.91473 0.14227 0.23680 0.22816 1.17427 0.81430 0.72562 0.69537 0.92471 0.85752 0.91493 0.23438 0.14886 0.21063 1.17438 0.81399 0.75095 0.55416 0.91788 0.81459 0.88319 0.18667 0.22402 0.04207 1.17428 0.81397 0.74101 0.56465 0.91726 0.84491 0.88684 0.19195 0.25595 0.12102 1.17422 0.81433 0.72665 0.68571 0.93694 0.92781 0.85829 0.22147 0.21799 0.12753 1.17442 0.81400 0.75596 0.40489 0.89673 0.80561 0.86888 -0.17929 0.08896 -0.09931 1.17437 0.81405 0.74731 0.55769 0.89861 0.82388 0.89757 0.13828 0.21700 0.21110 1.17433 0.81412 0.74252 0.66474 0.73562 0.92469 0.95685 0.06372 0.15065 0.21132 1.17429 0.81434 0.73400 0.69038 0.93282 0.83008 0.91271 0.21358 0.11328 0.20081 1.17431 0.81434 0.73507 0.68331 0.86028 0.87678 0.93465 0.15251 0.16768 0.21390 1.17465 0.81395 0.80991 0.24014 0.80887 0.84174 0.78331 0.07830 0.06761 0.11731 1.17420 0.81430 0.72312 0.73297 0.93015 0.90939 0.88988 0.25187 0.20915 0.18435 0.51369 0.26052 0.51410 0.24526 0.51421 0.26743 0.50992 0.28617 0.51181 0.28669 0.51115 0.27283 0.51091 0.26705 0.50917 0.22863 0.51191 0.28644 0.51036 0.28319 0.51764 0.24555 0.50833 0.28210 0.50353 0.24805 0.50899 0.24837 0.51591 0.24857 0.51693 0.25621 0.50872 0.25180 0.50843 0.22873 0.51517 0.25640 0.50823 0.29901 0.51289 0.26169 0.51295 0.26321 0.50923 0.29898 0.51383 0.25764 0.50840 0.26416 0.50828 0.26367 0.51141 0.26385 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285115 -0.264203 -0.220299 -0.096253 -0.161220 0.313284 0.009536 -0.381727 0.241209 -0.728112 -0.700584 -0.361892 -0.511842 -0.690944 0.469165 -0.479854 -0.438558 -0.616297 -0.612820 0.264201 -0.819381 0.225789 0.240641 0.218353 0.203915 0.201502 0.216015 0.222041 0.262198 0.201657 0.206453 0.236805 0.209570 0.248416 0.242635 0.235525 0.226867 0.239487 0.262842 0.228427 0.192761 0.225426 0.223840 0.191787 0.228522 0.227444 0.228048 0.224737 0.00000 1.30849384e+00 8.62061812e-01 4.96424108e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3259 2.1911 0.1262 3.9848 -109.2943 -130.6342 -124.4949 2.6054 -3.3206 2.4958 12.1802 -9.1597 -3.0204 2.6054 -3.3206 2.4958 84.0922 39.3370 -46.1999 3.7705 -4.0357 -1.1543 -17.9924 16.0104 -9.5236 -5.0041 -9963.5484 -1225.8096 -1719.9552 -348.7401 -579.5168 -402.6180 -416.7649 -619.5298 -400.0792 -1987.1336 -2089.6947 -482.0979 -105.7703 -169.4981 -144.5671 0 -943.1734709 4.122E-9 6.154E-6 9.0556496,-6.8100268,-2.2456228,1.9370541,-2.4687586,1.8555527 C01 [X(C17H27N1O3)] 1.3084938 0.8620618 0.0496424 @ 0.000012856 -0.000009036 0.000013407 -0.000009142 0.000005324 -0.000002092 0.000002023 -0.000008693 -0.000000092 0.000003406 0.000003823 -0.000018590 0.000004395 0.000000708 0.000000344 -0.000013690 -0.000013173 0.000003588 -0.000014750 0.000012228 -0.000008309 0.000005191 -0.000000841 0.000007840 0.000011596 0.000005321 0.000018441 -0.000002319 -0.000003795 -0.000003068 0.000003081 -0.000003111 -0.000004368 0.000003606 -0.000013162 -0.000012591 0.000000370 -0.000001656 -0.000013682 -0.000003409 0.000001785 -0.000000944 -0.000018496 0.000007547 0.000000576 0.000011036 0.000003000 0.000008844 0.000006814 -0.000000349 0.000004523 0.000000962 0.000010621 0.000011376 -0.000006330 -0.000003602 0.000010298 -0.000005779 0.000017680 -0.000006269 0.000003559 0.000003252 -0.000008169 -0.000000655 -0.000002128 0.000000173 0.000005904 0.000000029 -0.000001411 -0.000000812 0.000006353 -0.000001548 -0.000001900 0.000000338 0.000002991 0.000004161 -0.000004451 -0.000000267 0.000002084 -0.000004605 -0.000001000 0.000000722 -0.000004871 -0.000001367 0.000001295 -0.000003415 0.000000270 0.000001463 -0.000000675 -0.000000630 0.000002472 -0.000002223 -0.000001099 0.000000708 -0.000001865 0.000003068 0.000002603 -0.000001375 0.000003682 -0.000001878 0.000003187 -0.000000420 0.000000215 0.000000856 -0.000001797 -0.000001025 -0.000001916 -0.000003246 -0.000001767 -0.000002170 -0.000003487 -0.000002976 -0.000000626 -0.000000976 -0.000002844 -0.000002016 0.000000557 -0.000000578 0.000004089 -0.000001040 0.000000716 0.000004827 -0.000001035 0.000002787 0.000004855 -0.000000220 0.000000196 0.000006306 0.000000746 0.000000763 0.000007215 -0.000002849 0.000001101 0.000005681 -0.000000638 -0.000001682 -0.000010656 0.000000083 -0.000000394 -0.000004420 0.000006268 -0.000005659 -0.000010195 0.000004130 266.18679999999983 AuxInfo=1/0/N:10,11,21,14,18,19,16,12,13,8,17,5,15,7,6,9,20,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3,17.3,19.1/rA:48OOO1NCC3CCC3CCC3C3CC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s2s6;s5;s5;s6;s9;s7;s13;s12s15;s2;s4;s4;s1s3s17;s15;s5;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s13;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000208493 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:10,11,21,14,18,19,16,12,13,8,17,5,15,7,6,9,20,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3,17.3,19.1/rA:48OOO1NCC3CCC3CCC3C3CC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s2s6;s5;s5;s6;s9;s7;s13;s12s15;s2;s4;s4;s1s3s17;s15;s5;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s13;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14556.inp" -scrdir="/scratch/" chk=000208493-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 000208493 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000134 0.000045 0.079910 0.025027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.7241104339 264 612 264 80 80 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 0 266.18679999999983 AuxInfo=1/0/N:10,11,21,14,18,19,16,12,13,8,17,5,15,7,6,9,20,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3,17.3,19.1/rA:48OOO1NCC3CCC3CCC3C3CC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s2s6;s5;s5;s6;s9;s7;s13;s12s15;s2;s4;s4;s1s3s17;s15;s5;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s13;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650575 0.000000 2.341671 2.892395 0.000000 3.756343 7.331718 5.147071 0.000000 6.291346 2.782183 4.845928 9.840805 0.000000 5.582110 2.395145 4.391833 9.173011 1.530493 0.000000 1.510732 4.939866 2.810287 2.500737 7.397598 6.677362 0.000000 2.410636 6.026818 4.189155 1.480226 8.643480 7.965298 1.541653 0.000000 4.222839 1.419338 3.396994 7.872140 2.559632 1.426369 5.390527 6.617887 0.000000 7.808783 4.255629 6.365377 11.377292 1.544926 2.575981 8.923013 10.175490 3.872225 0.000000 6.222134 3.206830 4.330188 9.461445 1.557068 2.525393 7.099540 8.413712 3.238041 2.551196 0.000000 6.469347 3.679311 5.343601 9.947439 2.591669 1.411611 7.456524 8.794740 2.414900 2.988537 3.495598 0.000000 3.957213 2.491533 3.639683 7.435386 3.870841 2.481145 5.007258 6.218470 1.410700 5.038631 4.491068 2.806912 0.000000 2.479505 5.468188 3.388825 3.098588 7.710830 6.758509 1.529751 2.575211 5.527941 9.167929 7.462416 7.265640 4.821919 0.000000 5.174406 3.778333 4.776361 8.404682 4.413824 2.884891 6.043909 7.286299 2.456378 5.267098 5.109797 2.457093 1.419874 5.550164 0.000000 6.311873 4.220852 5.513657 9.618700 3.895148 2.473803 7.197078 8.511423 2.803524 4.394105 4.685904 1.415925 2.431495 6.754796 1.412435 0.000000 2.382922 1.449371 2.488401 6.078099 4.226845 3.729024 3.802692 4.707047 2.461464 5.701149 4.480897 4.875077 2.882564 4.539989 4.302283 5.112484 0.000000 4.387290 7.668084 5.249313 1.478426 10.023288 9.545969 3.136809 2.469571 8.339407 11.560980 9.440554 10.414145 8.110720 3.954382 9.144661 10.245965 6.504315 0.000000 4.853001 8.484920 6.520662 1.477678 11.094115 10.381290 3.788152 2.460428 9.029713 12.626147 10.811341 11.135632 8.507337 4.236510 9.446250 10.729384 7.150137 2.448602 0.000000 1.394309 2.487308 1.246863 4.877399 4.990110 4.408640 2.477586 3.656137 3.154540 6.525302 4.833809 5.410008 3.253807 3.240147 4.557252 5.481237 1.536459 5.231730 6.104464 0.000000 5.568034 5.040289 5.588179 8.363890 5.933191 4.404688 6.227912 7.355580 3.847372 6.752520 6.569884 3.859388 2.548816 5.430479 1.519852 2.559133 5.246924 9.277756 9.266682 5.294626 0.000000 6.039940 2.421745 4.845319 9.641611 1.107429 2.138615 7.265363 8.376008 2.688382 2.163387 2.157780 3.384904 4.072833 7.764826 4.860903 4.568041 3.786375 9.820997 10.834834 4.791608 6.351879 0.000000 2.114579 4.994424 2.432535 2.789498 7.253342 6.704759 1.105560 2.204457 5.539529 8.783029 6.732654 7.552329 5.374591 2.176650 6.432263 7.445505 4.012039 2.873316 4.231035 2.548442 6.780780 7.156889 0.000000 2.659609 6.237586 4.773366 2.110139 8.924127 8.116408 2.159120 1.105883 6.717497 10.424445 8.872427 8.861949 6.148227 2.757582 7.142492 8.450860 4.880227 3.395449 2.538145 4.041922 7.047728 8.640762 3.095999 0.000000 2.542915 5.879096 4.284988 2.170406 8.535070 8.017642 2.175750 1.119072 6.685196 10.067504 8.310827 8.985944 6.485627 3.514308 7.684108 8.852392 4.506405 2.684218 2.934681 3.660724 7.921483 8.140451 2.563152 1.790452 0.000000 8.297502 4.915807 6.696105 11.768016 2.207589 2.915290 9.297620 10.637250 4.318119 1.106509 2.796209 2.902307 5.334945 9.399058 5.329847 4.265888 6.358346 11.939092 13.059361 7.000135 6.755902 3.098585 9.120569 10.905789 10.621429 0.000000 8.376678 4.804816 6.866732 11.891231 2.182987 3.517944 9.491976 10.698991 4.693801 1.105464 2.802304 4.079039 5.959547 9.868336 6.309300 5.488363 6.213835 11.968622 13.151334 7.062497 7.809595 2.464198 9.271003 11.013365 10.496474 1.779552 0.000000 8.126032 4.543372 6.944300 11.797673 2.207945 2.820370 9.334125 10.528718 4.055968 1.105574 3.526765 3.019990 5.092437 9.543666 5.212913 4.308503 5.944727 12.094423 12.977932 6.932618 6.637717 2.554714 9.313643 10.670259 10.422260 1.791767 1.790367 0.000000 5.257004 2.651508 3.282569 8.394022 2.206857 2.745889 6.070922 7.375945 2.946971 3.516019 1.103388 3.865284 4.127897 6.515170 4.958352 4.835157 3.711266 8.342086 9.755035 3.863048 6.339697 2.507928 5.657987 7.888219 7.269729 3.823435 3.804288 4.382793 0.000000 6.934981 3.931464 5.033004 10.077358 2.202612 3.490335 7.806453 9.049916 4.202082 2.787410 1.106475 4.464562 5.517431 8.306200 6.185313 5.725937 5.143130 9.933989 11.428545 5.547642 7.658273 2.493887 7.354756 9.572328 8.840319 3.110025 2.583081 3.817966 1.793253 0.000000 6.737965 3.977700 4.709940 9.837068 2.202233 2.816234 7.471779 8.878024 3.686876 2.815528 1.106272 3.374214 4.739450 7.644705 5.097227 4.503887 5.220787 9.813573 11.224449 5.371040 6.493030 3.086569 7.075679 9.344284 8.892224 2.607454 3.188044 3.826131 1.791105 1.792240 0.000000 7.511506 4.557281 6.237245 10.970325 2.805304 2.165939 8.476774 9.838522 3.413400 2.623927 3.677725 1.094994 3.901769 8.282651 3.439112 2.168683 5.845550 11.380344 12.185835 6.397189 4.726471 3.722802 8.508678 9.937442 10.011884 2.226795 3.699861 2.629218 4.305100 4.503510 3.383645 0.000000 2.684251 5.609229 4.036547 3.534325 7.929242 6.842234 2.178416 2.856847 5.554504 9.345676 7.890562 7.256673 4.644251 1.105069 5.280799 6.595611 4.637827 4.659160 4.379994 3.607540 4.944964 7.952791 3.092136 2.589149 3.804730 9.607704 10.110202 9.598482 7.009911 8.787150 8.100708 8.309413 0.000000 3.427775 6.516933 4.220431 2.731161 8.695816 7.769482 2.151995 2.780069 6.582375 10.148873 8.340463 8.234415 5.873371 1.104000 6.511599 7.690098 5.585840 3.548871 3.801580 4.221554 6.279455 8.781031 2.561785 3.036382 3.828770 10.331809 10.835168 10.566755 7.372540 9.157423 8.461659 9.224115 1.790626 0.000000 2.800566 5.061942 2.933584 4.065958 7.026457 6.048488 2.184732 3.529327 4.942138 8.438075 6.715313 6.464511 4.254013 1.103064 4.867033 5.964886 4.399089 4.700492 5.289250 3.078607 4.841221 7.214589 2.470221 3.789428 4.344534 8.573824 9.169413 8.861532 5.817740 7.606029 6.782375 7.437456 1.799080 1.799285 0.000000 3.117001 2.768998 3.396563 6.517201 4.746864 3.475839 4.171940 5.275672 2.188397 6.012045 5.251177 3.903020 1.096168 3.992013 2.168522 3.419807 2.568120 7.304825 7.513966 2.753200 2.729656 4.789373 4.705448 5.115252 5.590287 6.371252 6.872873 6.069839 4.706763 6.234015 5.573397 4.997831 3.695241 5.068323 3.613124 0.000000 7.267346 5.316480 6.487998 10.436484 4.768966 3.457573 8.067680 9.384740 3.899619 5.015715 5.535596 2.178926 3.428629 7.479023 2.174007 1.096165 6.188306 11.102886 11.521461 6.498582 2.769700 5.513766 8.336280 9.281228 9.795005 4.709602 6.117375 4.853046 5.774943 6.547911 5.205678 2.489663 7.271704 8.352198 6.658530 4.328145 0.000000 2.468300 2.135085 3.300516 6.131989 4.820803 4.090204 3.961687 4.691615 2.735785 6.197622 5.322351 5.057630 2.734500 4.545568 4.087637 5.067547 1.105961 6.785307 7.045791 2.174658 4.827389 4.375611 4.446714 4.608521 4.564790 6.865886 6.799387 6.262065 4.655214 6.043005 6.017120 6.081518 4.377414 5.621864 4.533650 2.176059 6.092596 0.000000 2.825086 2.036538 3.018772 6.223090 4.598525 4.427146 4.193997 4.855706 3.332453 6.032327 4.782807 5.692303 3.942156 5.205405 5.356352 6.081849 1.104145 6.506838 7.238468 2.153626 6.329198 3.941573 4.295714 5.110999 4.399940 6.800198 6.369724 6.295516 4.009075 5.233503 5.661884 6.587515 5.367751 6.183625 5.191034 3.647091 7.169829 1.790877 0.000000 4.075783 7.071431 4.467330 2.134255 9.262005 8.839293 2.817673 2.727742 7.716127 10.783901 8.572078 9.705041 7.574801 3.636562 8.595671 9.606994 6.041873 1.103503 3.406852 4.669967 8.835665 9.128555 2.204239 3.774805 2.962342 11.109750 11.176271 11.381569 7.474283 9.053745 8.891972 10.628426 4.530932 3.316960 4.161259 6.872854 10.464983 6.466501 6.094559 0.000000 4.648064 7.781717 5.573381 2.174921 10.176522 9.821985 3.666789 2.806616 8.614472 11.713081 9.608280 10.800028 8.515175 4.754640 9.654066 10.735676 6.574414 1.119665 2.800873 5.460296 9.892872 9.863344 3.383189 3.719395 2.558427 12.174181 12.039918 12.239733 8.509012 10.006930 10.085036 11.760395 5.396250 4.515640 5.503137 7.716229 11.650472 6.882932 6.388961 1.798185 0.000000 5.409693 8.696006 6.169610 2.119210 10.986732 10.491666 4.066031 3.414835 9.309109 12.515822 10.340805 11.305858 9.029699 4.622986 9.990746 11.090757 7.564340 1.104270 2.658542 6.244112 10.039212 10.832762 3.787060 4.213234 3.728906 12.844057 12.929815 13.076578 9.244263 10.832922 10.648371 12.259211 5.324119 3.986919 5.345660 8.226705 11.902841 7.838916 7.597824 1.781100 1.800397 0.000000 5.783143 9.406438 7.256558 2.119560 11.947710 11.235513 4.572710 3.408481 9.913891 13.481356 11.576829 11.952166 9.372506 4.851584 10.252045 11.519981 8.113007 2.668914 1.104810 6.973676 10.017540 11.738413 4.874183 3.571877 3.914436 13.864670 14.006218 13.876340 10.508070 12.188116 11.929886 12.987072 5.076011 4.197013 5.849045 8.401545 12.275349 8.058123 8.220929 3.655051 3.125840 2.399600 0.000000 5.151464 8.683865 6.908461 2.180872 11.351296 10.732706 4.305546 2.815318 9.368394 12.884646 11.099978 11.583741 8.950798 5.028219 9.987878 11.262273 7.295195 2.799148 1.119362 6.397432 9.900552 10.988148 4.707785 2.891798 2.863553 13.397488 13.346253 13.217448 10.041885 11.645372 11.606338 12.635633 5.148652 4.745383 6.075303 7.954604 12.108060 7.187206 7.222916 3.829338 2.690115 3.100017 1.797321 0.000000 4.881811 8.511497 6.753514 2.123300 11.155323 10.319883 3.949443 2.691071 8.938307 12.662346 11.004562 10.984096 8.272091 4.135945 9.122887 10.461165 7.170616 3.401594 1.104198 6.217887 8.797381 10.912211 4.627633 2.305085 3.325461 13.090596 13.257205 12.934201 9.986988 11.695088 11.403118 12.055514 4.003361 3.762712 5.230600 7.230357 11.202377 6.906173 7.360976 4.235259 3.820316 3.650948 1.786569 1.800303 0.000000 5.603933 5.274706 6.032063 8.382506 6.428244 4.919256 6.360683 7.308639 4.218166 7.253698 7.208563 4.500752 2.888153 5.635823 2.183171 3.281524 5.311408 9.412548 9.148267 5.517751 1.106782 6.689974 7.052747 6.852880 7.840555 7.384892 8.290511 7.015612 6.952992 8.265292 7.264061 5.391119 4.970595 6.507650 5.244632 2.817746 3.519176 4.678103 6.340593 9.085646 9.974808 10.200762 9.951475 9.720936 8.586264 0.000000 5.128714 5.250611 5.201760 7.574048 6.399234 4.911474 5.549412 6.692600 4.195353 7.361759 6.808914 4.513497 2.858450 4.572034 2.181849 3.305213 5.260952 8.495130 8.484902 4.993999 1.106555 6.821740 6.104559 6.414436 7.370630 7.339931 8.385733 7.381039 6.431657 7.905760 6.695706 5.413101 4.110252 5.332040 3.964868 2.760667 3.561489 4.904991 6.357284 8.059680 9.190731 9.189523 9.167713 9.198025 8.024725 1.780809 0.000000 6.639818 5.927170 6.509512 9.331241 6.428894 4.918213 7.233152 8.384979 4.633020 7.048978 7.086198 4.076327 3.467208 6.339686 2.177522 2.663702 6.270258 10.236872 10.228699 6.318798 1.103427 6.965727 7.746471 8.076603 8.987771 6.909910 8.140577 6.886446 6.982084 8.175004 6.873493 4.747901 5.870349 7.111916 5.686303 3.800727 2.412790 5.886662 7.350255 9.768096 10.895715 10.954306 10.934222 10.905792 9.736445 1.784508 1.785010 0.000000 C17H27NO3 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 0 266.18679999999983 AuxInfo=1/0/N:10,11,21,14,18,19,16,12,13,8,17,5,15,7,6,9,20,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3,17.3,19.1/rA:48OOO1NCC3CCC3CCC3C3CC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s7;s2s6;s5;s5;s6;s9;s7;s13;s12s15;s2;s4;s4;s1s3s17;s15;s5;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s13;s16;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5828013 0.1214389 0.1073523 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= 16290 NPrTT= 81525 LenC2= 13497 LenP2D= 41249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -942.700458063985 -942.698046938727 0.002411125258 -942.968277374457 -0.270230435730 -942.097396995823 0.870880378634 -943.098478174869 -1.001081179046 -943.169656092924 -0.071177918055 -943.173179518595 -0.003523425670 -943.173400544448 -0.000221025854 -943.173435188727 -0.000034644278 -943.173440541638 -0.000005352911 -943.173412831828 0.000027709809 -943.173414762544 -0.000001930716 -943.173413489682 0.000001272862 -943.173415057125 -0.000001567443 -943.173415126003 -0.000000068878 -943.173415127596 -0.000000001593 -943.173415127769 -0.000000000173 -943.173415127759 0.000000000010 -943.173415128 18 9.384156705429e+02 -5.579194270848e+03 2.006881074743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231346 IEndB= 231346 NGot= 402653184 MDV= 402508439 LenX= 402508439 LenY= 402438302 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= 402652436 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= 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= 1.47D-14 1.00D-09 XBig12= 3.06D+02 9.19D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.06D+02 3.01D+00. 144 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.07D-01 4.25D-02. 144 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.03D-04 9.58D-04. 72 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.60D-09 6.84D-06. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.90D-13 5.21D-08. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.00D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.379 -10.204 210.658 -13.856 -4.624 149.676 367.950 -17.954 368.526 -44.607 -11.960 272.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5948.900S 2017-11-10T04:01:09.000+01:00 -18.81120 -18.79251 -18.76859 -13.99964 -10.03497 -9.97227 -9.96465 -9.95437 -9.92899 -9.91755 -9.91695 -9.90802 -9.89903 -9.89559 -9.89324 -9.89212 -9.88843 -9.88746 -9.88734 -9.87238 -9.86326 -1.01375 -0.96949 -0.93724 -0.84468 -0.77258 -0.72845 -0.71917 -0.68865 -0.66958 -0.65200 -0.64352 -0.63529 -0.61093 -0.59803 -0.58327 -0.54489 -0.53650 -0.51836 -0.50366 -0.49633 -0.46777 -0.45768 -0.44442 -0.43029 -0.42323 -0.42062 -0.42011 -0.40950 -0.39710 -0.39016 -0.38095 -0.37854 -0.37086 -0.36864 -0.36704 -0.35422 -0.35156 -0.34964 -0.34103 -0.33766 -0.33506 -0.33019 -0.32605 -0.32192 -0.32045 -0.31735 -0.31232 -0.30047 -0.29597 -0.29071 -0.28207 -0.27384 -0.26703 -0.26327 -0.26208 -0.23499 -0.20664 -0.18422 -0.17022 -0.05486 -0.02521 -0.01571 0.03052 0.05995 0.07222 0.08575 0.09115 0.09494 0.10022 0.10234 0.10706 0.11104 0.11534 0.11905 0.12148 0.12846 0.13347 0.13713 0.13793 0.14639 0.14741 0.15138 0.15556 0.15754 0.16015 0.16484 0.17094 0.17168 0.17355 0.18031 0.18585 0.18619 0.18854 0.18994 0.19601 0.19986 0.20250 0.20482 0.21095 0.21904 0.22271 0.22780 0.23199 0.23428 0.23777 0.24402 0.25631 0.25664 0.25923 0.27135 0.27866 0.28273 0.28889 0.29359 0.29660 0.30694 0.31004 0.31052 0.31614 0.32295 0.32516 0.32898 0.33531 0.34480 0.34618 0.35735 0.36281 0.36571 0.37008 0.37502 0.38089 0.39259 0.39665 0.40106 0.40504 0.41031 0.41642 0.42226 0.43102 0.44050 0.45286 0.45765 0.46103 0.46631 0.47209 0.47688 0.47927 0.49547 0.50370 0.50490 0.52951 0.53328 0.55266 0.57686 0.58502 0.59792 0.62178 0.63721 0.64204 0.65247 0.66557 0.69546 0.70806 0.72791 0.76181 0.76227 0.78087 0.79380 0.80471 0.82787 0.84067 0.86528 0.88072 0.89501 0.90272 0.90493 0.91161 0.92471 0.93570 0.94580 0.96045 0.97710 0.98035 1.00055 1.01110 1.01414 1.02108 1.03912 1.05123 1.06119 1.07045 1.07622 1.08004 1.09011 1.10228 1.10663 1.11173 1.11554 1.12251 1.12769 1.13998 1.14282 1.15204 1.16512 1.16644 1.18508 1.21653 1.22216 1.25399 1.26299 1.27072 1.29741 1.31406 1.35091 1.36162 1.36868 1.47344 1.47505 1.48010 1.69888 1.75496 1.84434 22.32683 22.39361 22.48150 22.53782 22.55115 22.56703 22.58684 22.59522 22.60481 22.63377 22.63600 22.64838 22.65802 22.69771 22.72293 22.72790 22.81805 31.51118 41.51643 41.54081 41.57919 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285108 -0.264049 -0.220297 -0.096328 -0.161505 0.313475 0.009568 -0.381542 0.240698 -0.728004 -0.700469 -0.361865 -0.511758 -0.691055 0.469309 -0.479875 -0.438603 -0.616273 -0.612722 0.264278 -0.819420 0.225811 0.240608 0.218313 0.203849 0.201477 0.216012 0.222028 0.262196 0.201634 0.206432 0.236830 0.209587 0.248424 0.242682 0.235564 0.226879 0.239501 0.262813 0.228436 0.192758 0.225409 0.223813 0.191759 0.228504 0.227446 0.228046 0.224732 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 O O O N C C C C C C C C C C C C C C C C C -0.285108 -0.264049 -0.220297 -0.096328 0.064305 0.313475 0.250176 0.040621 0.240698 -0.088488 -0.030207 -0.125035 -0.276194 0.009639 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