Gaussian 09 GINC-KIMIK2026 CBGUSER 000278055 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6114.inp" -scrdir="/scratch/" chk=000278055.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278055 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 23 23 23 24 24 24 6 9 21 23 22 24 5 12 25 7 8 14 16 17 9 15 10 13 11 12 18 13 20 19 26 15 27 28 29 30 31 32 33 34 21 35 22 36 37 38 39 22 40 41 42 43 44 45 1.4923 1.358 1.3943 1.4549 1.3866 1.4546 1.4097 1.4159 1.0008 1.4097 1.4331 1.5019 1.5272 1.5273 1.4084 1.4514 1.4495 1.4024 1.4325 1.4408 1.3947 1.3879 1.4917 1.398 1.0898 1.3403 1.0869 1.0888 1.0981 1.0976 1.094 1.098 1.094 1.0976 1.396 1.0882 1.3968 1.0852 1.0956 1.1009 1.1008 1.4226 1.0946 1.0955 1.093 1.0932 1.0948 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 21 22 5 5 12 4 4 7 1 1 1 14 14 16 5 5 9 5 5 10 1 1 7 8 8 12 9 9 13 4 4 10 8 8 11 6 6 15 7 7 14 6 6 6 29 29 30 6 6 6 32 32 33 10 10 21 12 12 22 11 11 11 37 37 38 2 2 18 3 3 19 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 23 24 12 25 25 7 8 8 14 16 17 16 17 17 9 15 15 10 13 13 7 11 11 12 18 18 13 20 20 10 19 19 11 26 26 15 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 37 38 39 38 39 39 18 22 22 19 21 21 40 41 42 41 42 42 43 44 45 44 45 45 121.2526 113.0686 114.8911 108.3114 126.2035 125.4834 129.2977 109.0205 121.6818 113.9034 102.6557 102.669 111.8566 111.8475 113.2842 116.0358 125.0234 118.9408 107.1512 120.1541 132.6947 122.5616 114.17 123.2684 106.8758 133.4759 119.644 118.9868 118.9561 122.0571 108.6406 128.9875 122.3694 119.8731 119.4181 120.7088 122.8832 114.5816 122.5352 120.4584 117.7119 121.8298 110.839 111.1003 111.8486 106.7791 108.058 108.0132 110.8396 111.8461 111.0998 108.0577 106.785 108.0103 118.2431 121.5976 120.1593 116.8443 122.8043 120.3511 112.8363 110.7762 110.7865 107.8114 107.8299 106.5344 117.0222 121.3211 121.5465 115.4714 123.0241 121.3356 102.2788 110.2227 109.5866 111.727 111.3467 111.3168 108.8538 102.1317 111.0433 111.5063 111.2081 111.731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 23 23 21 21 21 24 24 22 22 22 12 12 25 25 5 5 25 25 4 4 8 8 4 4 7 7 1 1 16 16 17 17 1 1 1 14 14 14 17 17 17 1 1 1 14 14 14 16 16 16 5 5 15 15 5 5 9 9 5 5 13 13 5 5 10 10 1 1 7 7 8 8 18 18 8 8 12 12 9 9 20 20 9 9 9 13 13 13 4 4 10 10 6 6 27 27 10 10 35 35 12 12 36 36 2 2 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 9 9 21 21 23 23 23 22 22 24 24 24 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 20 20 20 20 20 20 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 22 22 22 22 14 16 17 7 11 18 22 40 41 42 19 21 43 44 45 7 8 7 8 10 19 10 19 9 15 9 15 10 13 10 13 15 27 15 27 15 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 11 1 11 14 28 14 28 12 18 12 18 11 26 11 26 13 20 13 20 4 19 4 19 21 35 21 35 8 26 8 26 37 38 39 37 38 39 22 36 22 36 7 28 7 28 2 22 2 22 3 21 3 21 3 19 3 19 -0.0775 -121.2003 121.0429 0.0444 -179.9649 109.9182 -73.8424 177.3138 58.3723 -64.4663 125.9237 -58.7472 -70.1584 171.8306 52.5905 179.8814 -0.1411 0.3425 -179.6801 0.2273 -179.1958 179.7704 0.3473 179.9834 -0.0172 0.0085 -179.9921 0.0012 179.9882 179.9807 -0.0323 0.0638 -179.9432 115.9118 -64.0952 -115.795 64.198 -47.3998 71.153 -168.0613 -169.9146 -51.3618 69.4239 62.5589 -178.8883 -58.1026 47.4279 168.0878 -71.1323 169.9463 -69.3938 51.3861 -62.5225 58.1374 178.9173 -179.9908 0.0194 0.0098 -179.9801 179.976 -0.0242 -0.0247 179.9752 0.1357 -179.071 -179.849 0.9443 0.028 -179.9265 -179.9889 0.0566 179.9858 -0.0384 -0.0236 179.9522 -0.2239 179.2452 179.1138 -1.4171 179.8238 -0.2502 0.6972 -179.3768 -0.0012 179.9527 -179.9761 -0.0222 179.9763 -59.0432 58.9645 -0.0488 120.9318 -121.0606 -179.7903 0.0127 0.8569 -179.3401 -0.0153 179.9849 179.9922 -0.0076 176.7181 0.4878 -3.209 -179.4394 175.7709 0.3558 -4.0373 -179.4524 7.8142 -177.1235 -176.1171 -1.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14176 LenP2D= 44428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.75D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 107 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00314 0.00359 0.00398 0.00585 0.00865 0.01122 0.01477 0.01507 0.01523 0.01635 0.01671 0.01731 0.01761 0.01770 0.01803 0.01861 0.01908 0.01937 0.02033 0.02058 0.02101 0.02117 0.02141 0.02158 0.02187 0.02325 0.02498 0.03048 0.03524 0.04569 0.05530 0.05577 0.05621 0.05738 0.06693 0.07202 0.07280 0.07899 0.09847 0.10066 0.10587 0.10668 0.12599 0.13205 0.14086 0.15305 0.15451 0.15868 0.15903 0.15929 0.15944 0.15977 0.15988 0.16007 0.16022 0.16032 0.16054 0.16084 0.16092 0.16196 0.16364 0.16385 0.16475 0.16653 0.17732 0.20432 0.21413 0.21939 0.23287 0.23460 0.23848 0.24139 0.24331 0.24601 0.24955 0.24962 0.25104 0.25663 0.25897 0.26196 0.28953 0.30029 0.30731 0.31845 0.32221 0.33483 0.33521 0.33649 0.33854 0.33891 0.33940 0.34020 0.34050 0.34179 0.34256 0.34274 0.34297 0.34329 0.34396 0.34455 0.34535 0.34786 0.34876 0.35011 0.35090 0.35309 0.35421 0.35795 0.36999 0.37381 0.37697 0.38671 0.40451 0.41376 0.42008 0.42474 0.42959 0.43350 0.43611 0.44387 0.44772 0.45270 0.45951 0.46792 0.48397 0.51877 0.54958 0.56333 RFO step: Lambda=-2.02427727D-08. 1 2 3 0.00109890 0.00000193 0.00000000 0.00000186 0.00000001 0.00000001 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 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 2.86379 2.65745 2.68561 2.79830 2.67693 2.80047 2.65500 2.66000 1.92102 2.67671 2.70945 2.87868 2.92412 2.90363 2.69325 2.76493 2.75589 2.67460 2.69718 2.71784 2.67209 2.66894 2.86334 2.66110 2.07118 2.57694 2.07115 2.07361 2.08767 2.08612 2.08884 2.08509 2.08823 2.08418 2.65985 2.06821 2.66499 2.06758 2.08522 2.08933 2.08969 2.71026 2.08083 2.08897 2.09206 2.09189 2.08046 2.08711 2.05801 1.98587 1.99951 1.90849 2.19209 2.18190 2.25766 1.89420 2.13133 1.92043 1.87474 1.81276 1.93668 1.95968 1.95364 2.03080 2.18311 2.06650 1.86656 2.08076 2.33582 2.09902 2.03049 2.15125 1.86602 2.33904 2.07803 2.06373 2.09173 2.12773 1.88951 2.26205 2.13156 2.10792 2.09849 2.07675 2.10803 2.04924 2.12554 2.10605 2.08110 2.09478 1.92297 1.92910 1.92516 1.90064 1.89777 1.88744 1.92132 1.92406 1.92912 1.89508 1.89437 1.89919 2.08391 2.13147 2.06774 2.05777 2.15166 2.07371 1.93530 1.94316 1.94254 1.89400 1.89102 1.85499 2.06827 2.10848 2.10592 2.05470 2.11911 2.10835 1.84318 1.93387 1.92338 1.92791 1.91792 1.91653 1.92045 1.83999 1.93368 1.91835 1.91818 1.93195 0.69427 -1.41576 2.79522 -0.44486 2.76909 1.96403 -1.21167 3.12757 1.03964 -1.08513 2.05943 -1.13026 -1.11483 3.10068 1.00993 -3.13906 -0.00065 0.04120 -3.10358 0.00234 -3.12673 3.10555 -0.02353 -3.12494 0.09817 0.02022 -3.03985 -0.00127 -3.13412 3.13742 0.00456 -0.52104 2.64945 1.55137 -1.56134 -2.53082 0.63966 -1.02620 1.07524 -3.12154 -3.12595 -1.02451 1.06190 0.95288 3.05433 -1.14245 0.99661 3.08686 -1.09597 3.07084 -1.12210 0.97826 -1.02058 1.06967 -3.11316 -3.10224 -0.03820 -0.03647 3.02757 -3.00201 0.19334 0.22262 -2.86521 0.00265 -3.12245 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-0.00060 -0.00064 -0.00068 -0.00064 -0.00067 -0.00072 -0.00152 -0.00152 -0.00145 -0.00154 -0.00154 -0.00147 -0.00154 -0.00154 -0.00147 -0.00023 -0.00003 -0.00004 0.00015 0.00030 0.00049 0.00010 0.00029 0.00023 0.00007 0.00036 0.00020 0.00009 -0.00005 -0.00005 -0.00020 0.00027 0.00034 0.00009 0.00016 -0.00001 -0.00020 0.00012 -0.00007 0.00022 0.00022 0.00004 0.00004 -0.00012 0.00003 -0.00019 -0.00004 0.00397 0.00417 0.00413 0.00404 0.00424 0.00420 -0.00022 -0.00015 0.00001 0.00008 0.00001 -0.00018 0.00025 0.00005 -0.00007 0.00003 -0.00007 0.00003 0.00006 0.00006 -0.00001 0.00000 0.00003 0.00002 -0.00008 -0.00009 2.86381 2.65744 2.68561 2.79831 2.67694 2.80048 2.65500 2.66000 1.92103 2.67670 2.70946 2.87864 2.92413 2.90360 2.69329 2.76495 2.75589 2.67459 2.69720 2.71783 2.67207 2.66894 2.86333 2.66112 2.07118 2.57696 2.07115 2.07361 2.08768 2.08612 2.08884 2.08508 2.08823 2.08418 2.65985 2.06821 2.66495 2.06758 2.08522 2.08927 2.08975 2.71030 2.08083 2.08897 2.09206 2.09188 2.08047 2.08711 2.05795 1.98590 1.99952 1.90848 2.19209 2.18193 2.25766 1.89420 2.13133 1.92042 1.87474 1.81274 1.93663 1.95970 1.95371 2.03080 2.18313 2.06649 1.86656 2.08076 2.33582 2.09901 2.03053 2.15124 1.86601 2.33904 2.07803 2.06373 2.09173 2.12773 1.88952 2.26204 2.13156 2.10793 2.09848 2.07675 2.10801 2.04931 2.12550 2.10603 2.08115 2.09473 1.92306 1.92902 1.92521 1.90061 1.89776 1.88742 1.92120 1.92409 1.92915 1.89512 1.89437 1.89922 2.08391 2.13149 2.06772 2.05778 2.15166 2.07370 1.93533 1.94312 1.94253 1.89416 1.89088 1.85498 2.06822 2.10853 2.10592 2.05470 2.11913 2.10834 1.84316 1.93388 1.92339 1.92792 1.91793 1.91652 1.92044 1.84001 1.93370 1.91833 1.91820 1.93192 0.69447 -1.41548 2.79542 -0.44497 2.76880 1.96431 -1.21150 3.12790 1.03997 -1.08480 2.05968 -1.13002 -1.11556 3.09997 1.00922 -3.13917 -0.00028 0.04055 -3.10374 0.00212 -3.12675 3.10586 -0.02301 -3.12439 0.09852 0.02023 -3.04005 -0.00164 -3.13460 3.13749 0.00453 -0.52119 2.64907 1.55117 -1.56176 -2.53095 0.63930 -1.02685 1.07456 -3.12226 -3.12655 -1.02514 1.06122 0.95224 3.05365 -1.14317 0.99509 3.08534 -1.09742 3.06930 -1.12364 0.97678 -1.02212 1.06813 -3.11463 -3.10246 -0.03823 -0.03651 3.02772 -3.00171 0.19383 0.22272 -2.86492 0.00288 -3.12238 3.13403 0.00877 -0.01339 3.13646 3.13965 0.00631 3.09743 -0.04148 0.03039 -3.10852 -0.00308 3.12694 3.12507 -0.02809 3.13312 0.00350 0.00941 -3.12021 -0.00329 3.13015 3.13556 -0.01418 -3.09568 -0.98487 1.08125 0.04869 2.15950 -2.05756 3.13849 0.00742 0.01116 -3.11991 0.08699 -3.10898 -3.08454 0.00268 3.13230 0.02487 -0.02082 -3.12825 3.11759 0.02379 -0.03405 -3.12785 0.04206 3.13408 -3.13449 -0.04248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007592 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209835e-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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 23 23 23 24 24 24 6 9 21 23 22 24 5 12 25 7 8 14 16 17 9 15 10 13 11 12 18 13 20 19 26 15 27 28 29 30 31 32 33 34 21 35 22 36 37 38 39 22 40 41 42 43 44 45 1.5155 1.4063 1.4212 1.4808 1.4166 1.4819 1.405 1.4076 1.0166 1.4165 1.4338 1.5233 1.5474 1.5365 1.4252 1.4631 1.4584 1.4153 1.4273 1.4382 1.414 1.4123 1.5152 1.4082 1.096 1.3637 1.096 1.0973 1.1047 1.1039 1.1054 1.1034 1.105 1.1029 1.4075 1.0945 1.4103 1.0941 1.1034 1.1056 1.1058 1.4342 1.1011 1.1054 1.1071 1.107 1.1009 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 21 22 5 5 12 4 4 7 1 1 1 14 14 16 5 5 9 5 5 10 1 1 7 8 8 12 9 9 13 4 4 10 8 8 11 6 6 15 7 7 14 6 6 6 29 29 30 6 6 6 32 32 33 10 10 21 12 12 22 11 11 11 37 37 38 2 2 18 3 3 19 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 23 24 12 25 25 7 8 8 14 16 17 16 17 17 9 15 15 10 13 13 7 11 11 12 18 18 13 20 20 10 19 19 11 26 26 15 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 37 38 39 38 39 39 18 22 22 19 21 21 40 41 42 41 42 42 43 44 45 44 45 45 117.9152 113.7821 114.5633 109.3484 125.5977 125.0138 129.3541 108.5297 122.116 110.0326 107.4145 103.8638 110.9636 112.2815 111.9351 116.3564 125.0829 118.402 106.946 119.2187 133.8328 120.265 116.3383 123.2578 106.9148 134.0169 119.0622 118.2431 119.847 121.9097 108.2609 129.6058 122.1294 120.7749 120.2344 118.989 120.7815 117.4128 121.7843 120.668 119.2384 120.0218 110.1778 110.5296 110.3036 108.8987 108.7344 108.1421 110.0836 110.2403 110.5304 108.5803 108.5396 108.8158 119.3993 122.1244 118.4729 117.9015 123.2809 118.815 110.8847 111.335 111.2991 108.518 108.3475 106.2829 118.5033 120.807 120.6604 117.7259 121.416 120.7998 105.6065 110.8025 110.2016 110.4612 109.8889 109.809 110.0336 105.4238 110.7917 109.9135 109.9038 110.6923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 23 23 21 21 21 24 24 22 22 22 12 12 25 25 5 5 25 25 4 4 8 8 4 4 7 7 1 1 16 16 17 17 1 1 1 14 14 14 17 17 17 1 1 1 14 14 14 16 16 16 5 5 15 15 5 5 9 9 5 5 13 13 5 5 10 10 1 1 7 7 8 8 18 18 8 8 12 12 9 9 20 20 9 9 9 13 13 13 4 4 10 10 6 6 27 27 10 10 35 35 12 12 36 36 2 2 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 6 6 6 9 9 21 21 23 23 23 22 22 24 24 24 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 20 20 20 20 20 20 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 22 22 22 14 16 17 7 11 18 22 40 41 42 19 21 43 44 45 7 8 7 8 10 19 10 19 9 15 9 15 10 13 10 13 15 27 15 27 15 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 11 1 11 14 28 14 28 12 18 12 18 11 26 11 26 13 20 13 20 4 19 4 19 21 35 21 35 8 26 8 26 37 38 39 37 38 39 22 36 22 36 7 28 7 28 2 22 2 22 3 21 3 21 3 19 3 39.7785 -81.117 160.1545 -25.4889 158.6569 112.5308 -69.4237 179.1964 59.5672 -62.1734 117.9966 -64.7594 -63.8751 177.6559 57.8647 -179.8546 -0.0372 2.3606 -177.822 0.1343 -179.1487 177.935 -1.348 -179.0457 5.6248 1.1587 -174.1708 -0.0726 -179.5719 179.7607 0.2614 -29.8532 151.8022 88.8867 -89.458 -145.0056 36.6497 -58.7969 61.6069 -178.8508 -179.1038 -58.7001 60.8422 54.5962 174.9999 -65.4578 57.1015 176.864 -62.7946 175.9459 -64.2916 56.0499 -58.4747 61.2878 -178.3708 -177.7451 -2.1888 -2.0894 173.4669 -172.0026 11.0776 12.7553 -164.1645 0.1519 -178.9031 179.546 0.491 -0.7723 179.7088 179.8917 0.3729 177.454 -2.3964 1.7363 -178.1141 -0.1761 179.1716 179.0465 -1.6059 179.5024 0.1882 0.5367 -178.7775 -0.1818 179.343 179.6653 -0.8099 -177.597 -56.6678 61.7145 2.5583 123.4875 -118.1302 179.8346 0.4337 0.6386 -178.7623 4.9834 -178.1209 -176.7453 0.1504 179.4717 1.4233 -1.1891 -179.2374 178.6212 1.3594 -1.9505 -179.2123 2.4084 179.5681 -179.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.096696 0.000000 9.532973 2.907627 0.000000 4.953264 5.555123 4.886839 0.000000 3.663332 5.953820 5.909030 1.409659 0.000000 1.492282 10.108409 10.176687 5.352195 4.297922 0.000000 2.426146 7.317890 7.293224 2.547838 1.409680 2.891522 0.000000 4.134512 4.983716 5.594696 2.314638 1.433060 5.138014 2.482506 0.000000 1.357951 7.754537 8.197575 3.752683 2.390311 2.484678 1.408373 2.780886 0.000000 5.561466 3.651396 4.184798 2.320519 2.319451 6.476301 3.666740 1.449504 4.203652 0.000000 2.342890 7.062282 8.000749 4.203364 2.813799 3.749875 2.499823 2.414959 1.432523 3.822721 0.000000 5.939878 4.161341 3.622871 1.415861 2.290401 6.557934 3.671144 2.321567 4.628118 1.440844 4.671452 0.000000 3.619194 5.681134 6.782528 3.636326 2.457546 4.910177 2.877928 1.402416 2.430109 2.612411 1.387912 3.708260 0.000000 2.509790 9.692342 9.357233 4.471547 3.738689 1.501933 2.423894 4.904815 2.813396 6.053050 4.244820 5.814849 5.097109 0.000000 2.844340 8.454938 8.020007 3.136974 2.538138 2.497647 1.451385 3.843248 2.463398 4.850333 3.805306 4.498231 4.327408 1.340337 0.000000 2.357544 10.960842 11.094498 6.323124 5.281935 1.527237 3.935566 6.045497 3.430521 7.384541 4.509667 7.502031 5.715345 2.509214 3.535604 0.000000 2.357778 10.967305 11.077404 6.320897 5.280020 1.527258 3.934132 6.043413 3.429558 7.382074 4.508731 7.500612 5.713797 2.509098 3.534664 2.551272 0.000000 6.717936 2.379366 3.739962 3.632419 3.699953 7.749112 5.008956 2.613107 5.376602 1.394726 4.722310 2.451369 3.360204 7.417142 6.236763 8.619915 8.612438 0.000000 7.319490 3.733519 2.353695 2.539611 3.657610 7.865252 5.002175 3.661421 6.019185 2.487401 6.048691 1.397981 5.009930 7.006701 5.668517 8.795399 8.798390 2.879457 0.000000 2.711530 8.050851 9.301812 5.694882 4.304242 4.193266 3.838390 3.799455 2.519206 5.125271 1.491700 6.105161 2.519763 5.100830 4.976842 4.700357 4.700620 5.816893 7.460723 0.000000 7.944407 1.394254 2.469128 4.165200 4.638960 8.866375 6.027980 3.811129 6.588397 2.395165 6.060880 2.768121 4.722849 8.367704 7.107432 9.753251 9.746698 1.396002 2.457973 7.202861 0.000000 8.204467 2.455558 1.386642 3.745832 4.624190 8.918520 6.027011 4.217626 6.859160 2.800349 6.619117 2.380981 5.398419 8.192884 6.870119 9.830680 9.831551 2.459789 1.396830 7.917481 1.422574 0.000000 9.924014 1.454872 3.176630 6.327098 6.783825 10.919621 8.139527 5.859182 8.592180 4.548522 7.907156 4.952258 6.544168 10.481634 9.240582 11.899952 11.636177 3.350372 4.396301 8.869273 2.377022 3.110281 0.000000 10.437942 2.962882 1.454554 5.932156 6.878188 11.139588 8.264420 6.444527 9.097411 5.025213 8.800335 4.645956 7.535739 10.367237 9.040390 11.932628 12.139171 4.364873 3.470076 10.032793 3.037511 2.395067 3.403718 0.000000 5.316197 6.294181 5.200015 1.000768 2.157591 5.443297 2.907435 3.281139 4.264590 3.285042 4.952350 2.156660 4.549210 4.332794 3.013593 6.398986 6.398678 4.541553 2.889125 6.434750 4.903514 4.241940 7.009549 6.275981 0.000000 4.499385 5.324077 6.880988 4.472038 3.442650 5.873168 3.967610 2.157738 3.429120 2.922906 2.158428 4.248508 1.089802 6.161577 5.417203 6.604388 6.603224 3.204402 5.410248 2.755690 4.598002 5.526569 6.169304 7.514507 5.435715 0.000000 3.475950 10.586429 10.036499 5.198442 4.661278 2.189819 3.431696 5.908315 3.898703 6.978519 5.328955 6.591972 6.173096 1.086896 2.131863 2.850555 2.851196 8.360998 7.688288 6.135253 9.235706 8.944082 11.355404 11.064452 4.877889 7.242425 0.000000 3.931474 8.381782 7.576590 2.843823 2.773298 3.497614 2.182164 4.198735 3.433643 4.927557 4.675132 4.259532 4.963757 2.126363 1.088830 4.439518 4.438588 6.316842 5.242160 5.948880 6.997891 6.546549 9.130143 8.626433 2.388075 6.037921 2.499150 0.000000 2.487877 11.266013 11.658956 6.994929 5.825625 2.175167 4.527138 6.373293 3.702333 7.770567 4.501831 8.071432 5.804865 3.456697 4.399124 1.098061 2.837718 8.916022 9.410440 4.337130 10.131034 10.349889 12.212959 12.457786 7.191097 6.570869 3.884462 5.378312 0.000000 2.695327 10.522881 10.618878 5.964479 4.996958 2.178108 3.779587 5.755713 3.430553 7.018985 4.458276 7.101335 5.521902 2.714247 3.449232 1.097613 3.502912 8.238949 8.351652 4.796649 9.325863 9.374469 11.553805 11.362521 6.041246 6.407168 3.113364 4.260621 1.762486 0.000000 3.340303 11.907025 11.872156 7.042548 6.118214 2.184688 4.752520 7.001109 4.415058 8.302805 5.565487 8.298145 6.756075 2.863028 4.070275 1.093995 2.817016 9.578255 9.544163 5.757812 10.664509 10.649811 12.830769 12.736211 6.987969 7.670647 2.780745 4.831322 1.774064 1.773197 0.000000 2.488398 11.273130 11.642292 6.993178 5.824189 2.175182 4.526162 6.371671 3.701777 7.768565 4.501299 8.070462 5.803741 3.456647 4.398521 2.837439 1.098047 8.908911 9.413793 4.337862 10.124884 10.351210 11.943146 12.666385 7.191120 6.570136 3.884858 5.377677 2.683417 3.839914 3.198922 0.000000 3.340520 11.912939 11.855259 7.040128 6.116230 2.184680 4.751045 6.999048 4.414195 8.300288 5.564684 8.296491 6.754630 2.862612 4.069084 2.817247 1.094001 9.571066 9.546657 5.758163 10.658036 10.650314 12.577528 12.936383 6.987275 7.669557 2.781049 4.830020 3.199751 3.821209 2.641584 1.774054 0.000000 2.695392 10.534113 10.588423 5.960443 4.993406 2.178112 3.776958 5.751772 3.428658 7.014389 4.456307 7.098705 5.518854 2.714252 3.447701 3.502898 1.097601 8.225424 8.356957 4.796642 9.314031 9.375920 11.087447 11.728478 6.040755 6.404765 3.114693 4.259156 3.839980 4.337287 3.821164 1.762533 1.773160 0.000000 6.826025 2.594430 4.623594 4.492941 4.277179 8.004103 5.447292 2.964859 5.543285 2.172533 4.631493 3.452211 3.248458 7.868865 6.786352 8.825496 8.814481 1.088206 3.967452 5.493087 2.158578 3.443296 3.510644 5.084232 5.451844 2.745268 8.870625 7.012392 8.990544 8.478402 9.837414 8.979681 9.827017 8.458619 0.000000 7.831186 4.611452 2.562162 2.882877 4.206905 8.194754 5.430453 4.504492 6.595969 3.483650 6.815886 2.185394 5.893517 7.172488 5.840475 9.118818 9.125290 3.964553 1.085230 8.270534 3.440694 2.158889 5.153275 3.683738 2.852067 6.390443 7.723353 5.225782 9.829874 8.664503 9.773583 9.836566 9.779433 8.676093 5.052420 0.000000 3.800459 7.716060 9.287735 6.190352 4.865583 5.286222 4.661728 4.056549 3.454945 5.204194 2.166615 6.366816 2.658795 6.145168 5.911538 5.758599 5.758415 5.639340 7.652683 1.095649 7.033603 7.919121 8.510860 9.930692 7.023067 2.435727 7.194973 6.827110 5.342988 5.795012 6.821272 5.343228 6.821243 5.794241 5.122594 8.551920 0.000000 2.675531 8.741345 9.938720 6.178016 4.790005 4.044616 4.160226 4.435068 2.817392 5.778246 2.145251 6.683020 3.247481 5.089829 5.139833 4.186053 4.694160 6.513860 8.043814 1.100871 7.883683 8.553441 9.666707 10.596096 6.851292 3.525044 6.065580 6.150052 3.674631 4.205228 5.240882 4.272212 5.669274 5.034937 6.215390 8.811215 1.774898 0.000000 2.674042 8.750593 9.928989 6.178821 4.790690 4.042863 4.160400 4.435885 2.816992 5.779223 2.145346 6.684851 3.248280 5.089158 5.139818 4.690812 4.184774 6.510458 8.049183 1.100827 7.881604 8.557534 9.445703 10.760667 6.853204 3.526468 6.064936 6.150397 4.267640 5.032026 5.665736 3.673118 5.239484 4.204945 6.208038 8.818804 1.775071 1.764514 0.000000 10.802766 1.998057 3.923044 7.329938 7.744860 11.852265 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-1.6207 -2.0564 0.5209 2.6696 -118.3014 -127.9609 -144.4796 7.5097 -0.2530 2.3707 11.9459 2.2864 -14.2323 7.5097 -0.2530 2.3707 32.5644 -7.8443 2.4064 -0.4857 -14.1608 5.4139 9.8314 4.5278 4.7445 26.4100 -11135.2555 -1733.4200 -444.8634 219.9108 -10.0714 37.7083 16.3230 30.2686 43.4807 -2352.9914 -2166.7798 -400.5422 136.9642 6.8234 -10.4163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.268796 0.000000 9.674754 2.900912 0.000000 4.990862 5.611167 4.961234 0.000000 3.714831 6.032073 5.989603 1.404963 0.000000 1.515454 10.187437 10.230336 5.331575 4.292916 0.000000 2.455407 7.407048 7.378867 2.550315 1.416454 2.892126 0.000000 4.216644 5.067585 5.671325 2.304341 1.433781 5.148197 2.494283 0.000000 1.406261 7.870914 8.305502 3.772200 2.414539 2.503918 1.425204 2.812237 0.000000 5.647117 3.725840 4.249558 2.306197 2.324098 6.480750 3.681650 1.458355 4.242373 0.000000 2.407432 7.199723 8.121810 4.224376 2.838175 3.765255 2.509872 2.458344 1.427285 3.878412 0.000000 6.000583 4.224924 3.699280 1.407611 2.294716 6.542312 3.680069 2.327181 4.659659 1.438219 4.715331 0.000000 3.696648 5.794330 6.878023 3.633485 2.457654 4.921417 2.877929 1.415336 2.437143 2.643659 1.412341 3.729324 0.000000 2.489729 9.805912 9.457426 4.498978 3.774862 1.523333 2.456765 4.949809 2.850499 6.095546 4.276639 5.843389 5.132573 0.000000 2.831202 8.542691 8.106520 3.152253 2.555280 2.511231 1.463137 3.862581 2.481071 4.869233 3.816497 4.510757 4.335405 1.363656 0.000000 2.468727 10.426256 10.492013 5.761707 4.780912 1.547379 3.553374 5.546814 3.179744 6.820999 4.231898 6.901645 5.306752 2.530138 3.330804 0.000000 2.402799 11.520961 11.615260 6.701598 5.658694 1.536533 4.247645 6.458532 3.703848 7.825852 4.805840 7.921237 6.086534 2.540950 3.739578 2.555709 0.000000 6.837838 2.431052 3.769474 3.633655 3.725142 7.782073 5.046757 2.644245 5.440721 1.414007 4.807266 2.458377 3.421119 7.483453 6.275885 8.071285 9.101618 0.000000 7.387270 3.772647 2.419574 2.547878 3.672586 7.851347 5.020585 3.676412 6.060621 2.491129 6.103756 1.408195 5.042486 7.039165 5.688546 8.168703 9.232913 2.874540 0.000000 2.806339 8.201513 9.437709 5.738923 4.352790 4.259986 3.880413 3.858736 2.546695 5.197282 1.515215 6.168471 2.559866 5.164011 5.018571 4.642928 4.943614 5.916379 7.534872 0.000000 8.073412 1.421166 2.486286 4.192695 4.684855 8.906476 6.082866 3.859995 6.668204 2.436096 6.159023 2.803775 4.796556 8.446030 7.162704 9.177673 10.259050 1.407531 2.473269 7.314755 0.000000 8.311314 2.482827 1.416572 3.771834 4.663689 8.935334 6.071825 4.260137 6.929447 2.833194 6.707137 2.414632 5.463267 8.253110 6.914021 9.214906 10.317823 2.469201 1.410253 8.022584 1.434207 0.000000 10.118870 1.480799 3.146393 6.378270 6.873535 11.066928 8.240526 5.973163 8.738547 4.647421 8.087105 5.012910 6.702576 10.602613 9.311396 11.462928 12.328465 3.447717 4.414527 9.071718 2.431000 3.123847 0.000000 10.520219 3.079978 1.481947 5.936425 6.895951 11.065665 8.280565 6.480603 9.141810 5.064360 8.878230 4.671805 7.601462 10.378070 9.060579 11.147575 12.510730 4.409209 3.490539 10.133320 3.104395 2.438889 3.561270 0.000000 5.337114 6.355821 5.277069 1.016558 2.161024 5.406751 2.907586 3.284985 4.283756 3.285189 4.976417 2.157964 4.556699 4.342250 3.018810 5.838215 6.739834 4.554092 2.899703 6.483767 4.938264 4.269701 7.058558 6.267789 0.000000 4.571632 5.466658 7.001725 4.487574 3.456287 5.881083 3.973936 2.183266 3.430682 2.979078 2.167112 4.294465 1.096020 6.198192 5.430662 6.197864 6.970847 3.294793 5.470175 2.763954 4.699785 5.620824 6.371183 7.623968 5.462609 0.000000 3.450057 10.693671 10.131738 5.229055 4.698727 2.249247 3.466149 5.952804 3.937564 7.018843 5.361524 6.619039 6.208814 1.096004 2.152959 3.110028 2.750138 8.423145 7.718025 6.198540 9.309109 8.999283 11.447624 11.079121 4.890360 7.279650 0.000000 3.908554 8.492448 7.701297 2.916384 2.827771 3.514143 2.216588 4.242999 3.458979 4.976280 4.695750 4.314524 4.987351 2.135644 1.097308 4.273446 4.617664 6.379024 5.306099 5.989006 7.081137 6.626298 9.174928 8.716715 2.463242 6.069411 2.490031 0.000000 2.699340 10.863634 11.178606 6.564936 5.463752 2.189557 4.279691 6.011525 3.571333 7.343708 4.343973 7.604715 5.525439 3.488050 4.285263 1.104748 2.767021 8.502646 8.910911 4.394537 9.687689 9.862955 11.934071 11.781869 6.753166 6.285620 4.072307 5.287325 0.000000 2.727788 9.555133 9.604010 5.042660 4.125599 2.193428 3.108771 4.850401 2.925846 6.032333 3.880433 6.102266 4.738083 2.777106 3.131083 1.103925 3.511209 7.255934 7.333021 4.516605 8.317450 8.343485 10.653541 10.182257 5.168055 5.627335 3.510734 4.020891 1.796980 0.000000 3.442218 11.224326 11.070789 6.330068 5.518900 2.191628 4.304410 6.426201 4.165096 7.623394 5.298152 7.542680 6.319753 2.791334 3.756827 1.105367 2.855404 8.911333 8.732328 5.745012 9.940343 9.854445 12.265405 11.711245 6.244100 7.240881 2.992195 4.526368 1.796309 1.788964 0.000000 2.602715 11.867975 12.196701 7.368655 6.207639 2.177782 4.837523 6.815596 4.003559 8.239377 4.855524 8.500641 6.227787 3.491429 4.590845 2.792128 1.103380 9.436979 9.856478 4.660365 10.669871 10.857143 12.715887 13.037313 7.517661 6.996074 3.815340 5.552651 2.546933 3.780873 3.213985 0.000000 3.390192 12.321015 12.226075 7.270132 6.357050 2.181030 4.944726 7.284876 4.606314 8.601117 5.791792 8.561273 7.028301 2.833029 4.175785 2.817744 1.105046 9.920804 9.817085 5.991473 11.020666 10.973862 13.145921 13.107532 7.172505 7.950274 2.637345 4.911627 3.115871 3.842788 2.671290 1.793205 0.000000 2.658923 11.516632 11.601632 6.735036 5.719970 2.183108 4.352830 6.513071 3.860135 7.854568 4.924503 7.940170 6.161572 2.771663 3.824311 3.513925 1.102901 9.117888 9.237143 5.080065 10.260319 10.316535 12.206539 12.597799 6.773620 7.036494 2.914321 4.602120 3.780884 4.351705 3.859194 1.791006 1.795461 0.000000 6.978168 2.623324 4.639688 4.506641 4.318644 8.070793 5.505843 3.011827 5.628948 2.200704 4.739426 3.468487 3.331606 7.961535 6.846470 8.340363 9.328329 1.094451 3.968395 5.613934 2.155873 3.449701 3.612381 5.127159 5.477928 2.858234 8.958904 7.087584 8.640037 7.560472 9.256829 9.545091 10.215676 9.347406 0.000000 7.899974 4.642478 2.613649 2.910908 4.235750 8.183956 5.460432 4.532002 6.648298 3.498536 6.880171 2.207043 5.936198 7.209353 5.870661 8.499052 9.549795 3.968153 1.094117 8.355341 3.455113 2.161778 5.147032 3.673571 2.876362 6.459327 7.757000 5.304124 9.329678 7.682549 8.944155 10.261146 10.034075 9.550051 5.061612 0.000000 3.897413 7.825720 9.378255 6.195420 4.876912 5.345643 4.676965 4.072947 3.464750 5.234146 2.169227 6.389676 2.660890 6.199747 5.934466 5.639400 6.040660 5.697047 7.685742 1.103449 7.102574 7.982259 8.688313 9.996132 7.037696 2.402869 7.252313 6.848527 5.343178 5.413371 6.743999 5.713056 7.088116 6.156433 5.202645 8.596238 0.000000 2.761771 8.929791 10.099025 6.245544 4.859735 4.013099 4.217180 4.518086 2.845592 5.876787 2.176529 6.772195 3.310199 5.145518 5.211370 4.093056 4.645207 6.642112 8.145250 1.105627 8.026411 8.686978 9.900622 10.710002 6.917547 3.560923 6.141022 6.253965 3.634012 4.031559 5.175696 4.202216 5.621505 4.995254 6.366102 8.921699 1.793032 0.000000 2.795283 8.874481 10.060460 6.230788 4.849487 4.266244 4.224654 4.493442 2.878815 5.843234 2.176221 6.745884 3.279856 5.196392 5.188673 4.930425 4.642910 6.594372 8.118756 1.105814 7.977278 8.652634 9.617863 10.863469 6.916284 3.517212 6.152171 6.152384 4.674122 5.021789 5.992956 4.318015 5.736620 4.586516 6.307651 8.902951 1.791261 1.769415 0.000000 11.023176 2.069440 3.933320 7.413332 7.861316 12.014932 9.220758 6.882456 9.646330 5.586756 8.904192 6.035191 7.504844 11.611987 10.335952 12.362017 13.278057 4.292310 5.427194 9.794644 3.331257 4.080221 1.101129 4.011333 8.109725 7.058235 12.480205 10.233540 12.783508 11.534006 13.184908 13.618342 14.115785 13.174104 4.267071 6.139262 9.317156 10.609380 10.364430 0.000000 10.457527 2.139499 2.482159 6.332103 7.031238 11.295633 8.418580 6.325906 9.076177 4.935705 8.579773 4.983528 7.228504 10.689053 9.357847 11.719314 12.571583 3.937742 4.127125 9.679209 2.717169 2.865599 1.105436 3.062274 6.879057 7.041840 11.461223 9.092571 12.278056 10.905255 12.454681 13.044363 13.331617 12.429666 4.353695 4.659367 9.397221 10.501331 10.202803 1.812593 0.000000 9.697847 2.133212 3.824674 6.278077 6.639490 10.721863 7.941837 5.697781 8.356255 4.509281 7.662746 5.004166 6.318872 10.293304 9.033374 11.240804 11.899272 3.383741 4.627289 8.583277 2.728431 3.537587 1.107072 4.502780 7.004610 5.959912 11.147171 8.938082 11.687409 10.508627 12.085115 12.268614 12.759025 11.698514 3.427766 5.419437 8.189407 9.486711 9.029084 1.807627 1.810263 0.000000 10.275928 3.745023 2.132026 5.718777 6.701869 10.712290 8.030712 6.405888 8.930754 5.083203 8.757495 4.581648 7.554139 10.024419 8.746511 10.666774 12.195938 4.630628 3.468293 10.039588 3.517812 2.750303 4.494345 1.106978 5.974589 7.660860 10.699287 8.405956 11.314729 9.663863 11.165933 12.728104 12.732128 12.367986 5.400621 3.542142 9.966177 10.516816 10.826145 4.971961 4.089830 5.388467 0.000000 11.525863 3.875961 2.067862 6.827017 7.862835 12.037480 9.242312 7.503746 10.153310 6.077714 9.922963 5.598820 8.647887 11.281241 9.951571 12.146237 13.471606 5.418589 4.319423 11.191076 4.062557 3.332459 4.023636 1.100934 7.070371 8.671671 11.934217 9.531602 12.812301 11.188571 12.676464 14.033732 14.044978 13.530113 6.118870 4.311749 11.055280 11.786824 11.894810 4.326974 3.328114 4.999694 1.807662 0.000000 10.576552 2.383102 2.139620 6.291555 7.071213 11.244440 8.467872 6.440021 9.180227 5.025674 8.748865 4.949092 7.411426 10.689865 9.392557 11.300622 12.684491 4.112636 3.972846 9.897317 2.831240 2.715972 3.011347 1.104451 6.771340 7.279232 11.468554 9.164820 11.846962 10.326973 11.939831 13.128976 13.346157 12.783149 4.627063 4.404955 9.644698 10.485259 10.658430 3.269865 2.816563 4.038117 1.810432 1.814156 0.000000 0.6681069 0.1027152 0.0925484 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= 268 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14137 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.91D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.36451803912 -1053.49106373725 -0.126545698133 -1053.69786968794 -0.206805950692 -1053.34608987354 0.351779814405 -1053.71319266120 -0.367102787661 -1053.75083003614 -0.037637374940 -1053.75110070253 -0.000270666397 -1053.75112157188 -0.000020869343 -1053.75112405184 -0.000002479966 -1053.75116351159 -0.000039459751 -1053.75116371921 -0.000000207620 -1053.75116409254 -0.000000373321 -1053.75116439910 -0.000000306564 -1053.75116444391 -0.000000044812 -1053.75116444624 -0.000000002327 -1053.75116444632 -0.000000000085 -1053.75116444634 -0.000000000019 -1053.75116445 17 1.049694239460e+03 -6.423223476079e+03 2.336516835209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37616176e-01 -8.09039888e-01 2.04946272e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013907308 0.003789622 -0.000226603 0.006028494 0.005072169 -0.008952594 0.006584581 -0.002403336 0.009531518 0.005934284 0.024198575 -0.003534880 0.004094884 -0.001284120 0.000272132 -0.007375852 0.009729415 -0.001205157 0.006504336 -0.000836388 -0.000027413 0.005677659 -0.010383698 0.001269360 0.023386568 0.014217432 -0.002067748 -0.012267660 -0.011505131 0.002647191 -0.007064139 -0.005109258 0.000694526 -0.010334231 -0.002000558 -0.000178093 0.009960797 -0.000035604 0.000070392 -0.015400808 -0.004649123 0.000670228 0.017791245 -0.000502420 -0.000100632 -0.006420467 -0.002328643 -0.007103428 -0.006256485 -0.000383016 0.007573570 -0.001371986 0.000231623 -0.001285582 -0.010976701 0.001788910 0.001044616 -0.008321796 0.006340223 -0.000817007 -0.006380481 0.000099925 -0.005532392 -0.006370613 -0.000864563 0.004047728 0.007733161 0.004340355 -0.006227625 0.009509465 -0.003122753 0.004163262 -0.002397096 -0.013678765 0.001793541 0.000067188 0.004397997 -0.000643848 -0.002390986 -0.005916202 0.000805647 -0.000584429 -0.006269091 0.000848434 -0.001731594 0.004140507 0.002638602 0.003708462 -0.001985348 -0.002047646 -0.005385268 -0.005779589 0.000960263 -0.001772777 0.003332958 -0.003602417 -0.005437557 -0.005798533 0.000670154 0.003831544 -0.001398537 0.002386466 0.002222496 0.003756370 -0.000967138 0.002679410 -0.005071997 0.000794398 0.004943394 0.002578335 -0.000382469 -0.003438017 0.000682645 -0.002071271 -0.003407325 0.001183330 0.001901588 0.006764323 0.002822853 0.006850532 0.003603629 -0.003951360 0.005546024 -0.002156756 0.003810063 0.008164556 0.000517427 -0.003012686 -0.008937519 0.007560061 -0.000882492 -0.006054019 0.002046922 0.002639904 -0.003379252 0.024198575 0.006249309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.76626916814 -1053.76627642463 -0.000007256497 -1053.76627641242 0.000000012213 -1053.76627643259 -0.000000020172 -1053.76627643366 -0.000000001065 -1053.76627643394 -0.000000000278 -1053.76627643395 -0.000000000018 -1053.76627643 7 1.048585423142e+03 -6.387489546301e+03 2.319325987536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781407 -18.774327 -18.770666 -14.039677 -9.973834 -9.954862 -9.954345 -9.948310 -9.942243 -9.942002 -9.933295 -9.932290 -9.915324 -9.912953 -9.907418 -9.906020 -9.904617 -9.904521 -9.901276 -9.901137 -9.900188 -9.889662 -9.888562 -9.880358 -0.956294 -0.954311 -0.933814 -0.896788 -0.772718 -0.764780 -0.748455 -0.719450 -0.699667 -0.675128 -0.670610 -0.642510 -0.627272 -0.625437 -0.615102 -0.606555 -0.579833 -0.556377 -0.548109 -0.530051 -0.519431 -0.494507 -0.486459 -0.460297 -0.454837 -0.440525 -0.427253 -0.419211 -0.411626 -0.403836 -0.401538 -0.397808 -0.389946 -0.388400 -0.385587 -0.382365 -0.378266 -0.369262 -0.368370 -0.363417 -0.356387 -0.352070 -0.344159 -0.339119 -0.330465 -0.324715 -0.320456 -0.314073 -0.310387 -0.304993 -0.298271 -0.291852 -0.279512 -0.271874 -0.263210 -0.253908 -0.237439 -0.221324 -0.205396 -0.198349 -0.172813 -0.165969 -0.066229 -0.039711 -0.013870 0.001270 0.025344 0.042366 0.043938 0.056879 0.063920 0.091790 0.096460 0.103034 0.106980 0.110886 0.117302 0.119462 0.126009 0.127871 0.132011 0.135301 0.141470 0.143695 0.145772 0.159389 0.162107 0.162624 0.163750 0.169110 0.173285 0.175286 0.179937 0.180365 0.184427 0.186118 0.189732 0.196059 0.199487 0.205634 0.212500 0.217557 0.222035 0.224036 0.231888 0.235783 0.242215 0.245750 0.250549 0.254700 0.258044 0.263931 0.268155 0.273109 0.278726 0.285495 0.291370 0.297115 0.305560 0.306648 0.311909 0.316891 0.320500 0.326445 0.327339 0.335967 0.350449 0.355172 0.360154 0.363795 0.368030 0.373024 0.377044 0.379385 0.379819 0.384535 0.395896 0.401597 0.402715 0.413150 0.416385 0.426267 0.429728 0.434022 0.435240 0.440218 0.443334 0.452822 0.463160 0.467193 0.474225 0.477420 0.490252 0.506298 0.514143 0.520759 0.531456 0.543220 0.562238 0.565003 0.571072 0.593137 0.596401 0.603693 0.609966 0.617896 0.626450 0.634771 0.654668 0.655282 0.665083 0.695170 0.718023 0.719382 0.739115 0.753139 0.775727 0.781781 0.820235 0.834771 0.844275 0.852376 0.857465 0.875492 0.886748 0.892206 0.903879 0.916853 0.933110 0.944974 0.950953 0.957906 0.963571 0.968253 0.975123 0.985490 0.986235 1.004491 1.042241 1.052137 1.060138 1.072274 1.079542 1.083665 1.092468 1.095688 1.106043 1.115543 1.120067 1.124083 1.133313 1.138304 1.146250 1.149114 1.161656 1.175360 1.184820 1.190754 1.201529 1.211239 1.223869 1.239102 1.259297 1.278423 1.302927 1.347911 1.352926 1.390288 1.419676 1.431531 1.509576 1.729562 1.783909 1.834598 22.284632 22.441683 22.498008 22.522800 22.538777 22.539961 22.557176 22.597190 22.609990 22.627754 22.639014 22.641838 22.658648 22.685205 22.714779 22.734499 22.755148 22.771373 22.801868 22.848482 31.528741 41.559176 41.580804 41.595382 29.115954 29.117570 29.117674 22.045064 15.961348 15.954171 15.956195 15.955818 15.953654 15.952759 15.958530 15.958558 15.954464 15.952537 15.954767 15.952194 15.953627 15.954622 15.953511 15.951657 15.954264 15.955610 15.955692 15.955970 2.460495 2.433684 2.614861 1.806515 1.581317 1.628061 1.607133 1.579250 1.604443 1.719386 1.637685 1.657782 1.362300 1.574122 1.560452 1.687679 1.593302 1.544305 1.619168 1.604599 1.636578 1.392307 1.517893 1.680800 1.488016 1.564909 1.349083 1.391040 1.501966 1.215776 1.285785 1.264617 1.234647 1.234288 1.314110 1.364768 1.155917 1.228472 1.312473 1.240012 1.102243 1.283674 1.136107 1.441996 1.235267 1.241034 1.482408 1.269949 1.491320 1.438562 1.529740 1.782846 1.687085 1.454763 1.650373 1.867870 1.919453 1.559579 2.142892 1.626090 1.540053 1.663206 1.495860 1.535618 1.723715 1.654851 1.699999 1.783944 1.727986 1.866732 1.897959 1.218946 1.528363 1.360515 1.127860 1.346370 1.431493 1.251951 1.162881 1.412119 1.283712 1.455853 1.456744 1.411169 1.589613 1.199214 1.227662 1.141772 1.331878 1.457732 1.225410 1.275436 1.418686 1.256908 1.131220 1.177585 1.116460 1.351217 1.254572 1.449454 1.348164 1.661756 1.621403 2.071399 1.430892 1.490088 1.765416 1.590855 1.482989 1.513218 1.293071 1.326423 1.438104 1.381432 1.385240 2.225869 1.548184 1.692889 1.925019 1.564049 1.953183 1.745024 1.580248 1.571823 1.313099 1.778588 1.699883 1.625327 1.889611 1.503474 2.145891 1.882244 2.018534 2.148078 1.939052 2.093230 2.057038 2.027290 1.816159 2.092536 1.822710 2.053589 1.981300 2.454867 1.755797 2.287287 2.238323 2.306489 1.783313 1.916637 1.717759 1.885359 2.010874 1.985656 2.188426 1.997056 1.835978 1.773118 2.406834 1.915266 1.904867 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0.26858 0.51437 0.26019 0.50875 0.23309 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284387 -0.305286 -0.303277 -0.476565 0.033461 0.242713 0.296750 0.186943 -0.030685 0.196271 0.382690 0.241248 -0.630081 -0.234816 -0.329962 -0.701280 -0.722206 -0.543952 -0.533702 -0.817061 0.202925 0.239338 -0.528992 -0.529774 0.306482 0.243795 0.229691 0.216414 0.228419 0.242331 0.214006 0.233439 0.201906 0.238930 0.255928 0.256174 0.212913 0.232835 0.239327 0.225806 0.249387 0.219836 0.218474 0.225433 0.258161 0.00000 -4.96217029e-01 -9.29226494e-01 -6.08828866e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2613 -2.3619 -0.1547 2.6820 -121.3265 -128.1201 -144.0858 6.9742 0.9611 1.0105 9.8510 3.0574 -12.9083 6.9742 0.9611 1.0105 41.6552 -15.0885 -25.3621 0.5008 -24.1040 -22.4609 17.0143 -4.6228 -0.1729 33.9938 -11279.4045 -1783.2262 -498.5966 247.1765 145.7549 35.4500 -8.6104 180.1035 31.6227 -2366.4550 -2170.0209 -402.9684 137.3861 48.5755 -7.8092 0 -1053.7662764 9.776E-9 9.982E-6 7.3239599,2.2730715,-9.5970313,5.1851527,0.7145838,0.7512768 C01 [X(C20H21N1O3)] -0.496217 -0.9292265 -0.0608829 @ -0.000007469 0.000012704 -0.000024582 -0.000008901 -0.000000806 -0.000009853 0.000003970 -0.000017807 0.000013902 -0.000002921 -0.000013256 -0.000039565 -0.000003134 0.000012293 0.000026071 0.000002782 -0.000015281 0.000031408 0.000009654 -0.000006975 0.000000221 0.000000833 0.000006097 -0.000007776 -0.000017439 -0.000006332 0.000009283 0.000020267 0.000004008 0.000007836 0.000006000 0.000007419 0.000003060 -0.000005560 0.000019840 0.000009107 0.000001384 -0.000010013 -0.000010275 0.000008294 0.000005649 -0.000026832 -0.000013869 -0.000006003 -0.000000608 -0.000008060 0.000000467 0.000009983 -0.000000870 -0.000005778 -0.000002230 -0.000014747 -0.000000914 -0.000002684 0.000032590 0.000010171 -0.000005442 -0.000001715 -0.000005314 -0.000010035 0.000005660 0.000007516 0.000005454 -0.000037976 -0.000010670 -0.000002130 0.000003807 0.000002912 0.000008049 0.000004206 0.000010035 -0.000012302 0.000000003 0.000003380 0.000014345 -0.000000447 -0.000001454 0.000003518 0.000007030 0.000002321 0.000012312 -0.000006423 0.000001215 0.000003485 -0.000000095 -0.000009033 -0.000005283 0.000001517 0.000001300 0.000003192 0.000005435 -0.000004838 -0.000004347 0.000012551 0.000001032 0.000004990 -0.000000793 0.000002275 -0.000002618 -0.000001863 -0.000007172 0.000000358 0.000002124 -0.000002736 0.000000837 0.000000728 0.000003922 0.000000227 -0.000002358 -0.000002748 -0.000000394 -0.000000537 -0.000005792 0.000007047 0.000003675 0.000004389 0.000003172 -0.000003723 0.000003843 -0.000002583 -0.000000547 0.000007080 -0.000002937 0.000002247 -0.000002672 -0.000004179 0.000004851 0.000002178 0.000002036 0.000000481 0.000004468 -0.000001022 -0.000000640 -0.000000914 -0.000002217 302.2188999999998 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278055 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10394.inp" -scrdir="/scratch/" chk=000278055-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278055 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000019 0.021611 0.005351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.026103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.8118608181 282 660 282 86 86 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 45 45 45 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 0 302.2188999999998 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.268796 0.000000 9.674754 2.900912 0.000000 4.990862 5.611167 4.961234 0.000000 3.714831 6.032072 5.989603 1.404963 0.000000 1.515455 10.187437 10.230336 5.331575 4.292917 0.000000 2.455407 7.407047 7.378867 2.550316 1.416454 2.892126 0.000000 4.216644 5.067584 5.671324 2.304341 1.433780 5.148197 2.494283 0.000000 1.406261 7.870914 8.305502 3.772200 2.414539 2.503918 1.425204 2.812237 0.000000 5.647117 3.725840 4.249557 2.306197 2.324098 6.480751 3.681650 1.458355 4.242374 0.000000 2.407432 7.199723 8.121810 4.224376 2.838176 3.765255 2.509872 2.458345 1.427285 3.878413 0.000000 6.000583 4.224923 3.699280 1.407611 2.294715 6.542312 3.680069 2.327180 4.659659 1.438219 4.715331 0.000000 3.696648 5.794330 6.878023 3.633486 2.457655 4.921418 2.877930 1.415336 2.437144 2.643660 1.412341 3.729324 0.000000 2.489729 9.805911 9.457426 4.498978 3.774862 1.523333 2.456764 4.949809 2.850499 6.095546 4.276639 5.843389 5.132573 0.000000 2.831203 8.542691 8.106520 3.152253 2.555281 2.511231 1.463137 3.862582 2.481072 4.869234 3.816498 4.510757 4.335406 1.363655 0.000000 2.468727 10.426255 10.492012 5.761706 4.780911 1.547379 3.553374 5.546813 3.179743 6.820999 4.231897 6.901644 5.306752 2.530138 3.330804 0.000000 2.402799 11.520960 11.615260 6.701598 5.658694 1.536533 4.247645 6.458532 3.703848 7.825852 4.805840 7.921237 6.086535 2.540950 3.739578 2.555709 0.000000 6.837838 2.431051 3.769473 3.633655 3.725142 7.782074 5.046757 2.644245 5.440722 1.414006 4.807266 2.458377 3.421120 7.483453 6.275886 8.071285 9.101618 0.000000 7.387271 3.772647 2.419574 2.547879 3.672586 7.851347 5.020585 3.676412 6.060621 2.491129 6.103757 1.408195 5.042487 7.039165 5.688547 8.168703 9.232913 2.874540 0.000000 2.806338 8.201512 9.437708 5.738923 4.352789 4.259985 3.880412 3.858737 2.546694 5.197282 1.515214 6.168471 2.559866 5.164011 5.018571 4.642927 4.943613 5.916380 7.534872 0.000000 8.073413 1.421165 2.486285 4.192695 4.684855 8.906477 6.082867 3.859995 6.668205 2.436096 6.159024 2.803775 4.796556 8.446030 7.162705 9.177672 10.259050 1.407531 2.473269 7.314756 0.000000 8.311315 2.482826 1.416571 3.771835 4.663690 8.935335 6.071825 4.260137 6.929448 2.833194 6.707138 2.414633 5.463268 8.253110 6.914022 9.214906 10.317823 2.469200 1.410253 8.022584 1.434206 0.000000 10.118870 1.480799 3.146393 6.378271 6.873535 11.066929 8.240527 5.973164 8.738547 4.647421 8.087106 5.012911 6.702576 10.602613 9.311397 11.462928 12.328466 3.447717 4.414528 9.071718 2.431001 3.123846 0.000000 10.520220 3.079978 1.481948 5.936425 6.895951 11.065666 8.280565 6.480603 9.141811 5.064360 8.878231 4.671806 7.601462 10.378070 9.060580 11.147575 12.510730 4.409208 3.490540 10.133320 3.104395 2.438889 3.561269 0.000000 5.337114 6.355820 5.277068 1.016558 2.161024 5.406752 2.907586 3.284984 4.283757 3.285189 4.976417 2.157964 4.556699 4.342250 3.018810 5.838215 6.739834 4.554091 2.899703 6.483766 4.938263 4.269701 7.058558 6.267789 0.000000 4.571632 5.466658 7.001725 4.487574 3.456287 5.881084 3.973936 2.183267 3.430682 2.979079 2.167112 4.294465 1.096020 6.198192 5.430663 6.197863 6.970847 3.294794 5.470176 2.763954 4.699786 5.620825 6.371183 7.623969 5.462609 0.000000 3.450057 10.693671 10.131738 5.229055 4.698727 2.249247 3.466149 5.952804 3.937564 7.018844 5.361524 6.619039 6.208815 1.096005 2.152959 3.110028 2.750138 8.423145 7.718025 6.198540 9.309110 8.999284 11.447625 11.079122 4.890360 7.279650 0.000000 3.908555 8.492447 7.701297 2.916384 2.827771 3.514144 2.216588 4.242999 3.458979 4.976280 4.695750 4.314523 4.987351 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6.207639 2.177782 4.837523 6.815596 4.003559 8.239377 4.855524 8.500641 6.227786 3.491429 4.590845 2.792127 1.103380 9.436979 9.856479 4.660365 10.669871 10.857143 12.715887 13.037314 7.517661 6.996073 3.815340 5.552651 2.546933 3.780873 3.213985 0.000000 3.390192 12.321014 12.226075 7.270132 6.357050 2.181030 4.944725 7.284876 4.606314 8.601118 5.791792 8.561272 7.028301 2.833030 4.175785 2.817744 1.105046 9.920804 9.817086 5.991472 11.020666 10.973862 13.145921 13.107532 7.172506 7.950274 2.637345 4.911628 3.115870 3.842788 2.671290 1.793205 0.000000 2.658923 11.516632 11.601631 6.735035 5.719970 2.183108 4.352829 6.513071 3.860134 7.854568 4.924503 7.940170 6.161572 2.771662 3.824310 3.513924 1.102901 9.117888 9.237143 5.080065 10.260319 10.316535 12.206539 12.597799 6.773620 7.036494 2.914321 4.602119 3.780884 4.351705 3.859193 1.791006 1.795460 0.000000 6.978168 2.623324 4.639688 4.506641 4.318644 8.070794 5.505843 3.011827 5.628949 2.200704 4.739426 3.468486 3.331606 7.961535 6.846471 8.340363 9.328330 1.094451 3.968395 5.613935 2.155873 3.449700 3.612381 5.127159 5.477927 2.858235 8.958905 7.087584 8.640038 7.560472 9.256829 9.545091 10.215676 9.347406 0.000000 7.899973 4.642478 2.613649 2.910908 4.235750 8.183957 5.460432 4.532002 6.648298 3.498535 6.880171 2.207043 5.936198 7.209352 5.870661 8.499051 9.549795 3.968153 1.094116 8.355340 3.455113 2.161779 5.147032 3.673572 2.876361 6.459327 7.757000 5.304123 9.329678 7.682549 8.944154 10.261145 10.034074 9.550050 5.061611 0.000000 3.897413 7.825720 9.378255 6.195420 4.876912 5.345643 4.676965 4.072947 3.464750 5.234147 2.169226 6.389676 2.660890 6.199747 5.934467 5.639400 6.040659 5.697048 7.685743 1.103449 7.102574 7.982260 8.688314 9.996132 7.037696 2.402869 7.252313 6.848527 5.343178 5.413371 6.743999 5.713055 7.088115 6.156433 5.202646 8.596238 0.000000 2.761772 8.929791 10.099025 6.245544 4.859735 4.013099 4.217180 4.518087 2.845592 5.876788 2.176528 6.772195 3.310199 5.145518 5.211370 4.093056 4.645207 6.642113 8.145251 1.105627 8.026411 8.686979 9.900623 10.710003 6.917548 3.560923 6.141023 6.253966 3.634012 4.031559 5.175697 4.202216 5.621505 4.995254 6.366103 8.921699 1.793031 0.000000 2.795282 8.874481 10.060460 6.230789 4.849487 4.266244 4.224654 4.493443 2.878815 5.843235 2.176221 6.745884 3.279857 5.196392 5.188673 4.930424 4.642910 6.594373 8.118757 1.105813 7.977278 8.652634 9.617864 10.863469 6.916284 3.517212 6.152171 6.152385 4.674122 5.021789 5.992956 4.318015 5.736620 4.586516 6.307651 8.902951 1.791261 1.769415 0.000000 11.023176 2.069440 3.933320 7.413332 7.861316 12.014932 9.220758 6.882456 9.646330 5.586755 8.904192 6.035191 7.504843 11.611986 10.335953 12.362016 13.278056 4.292309 5.427194 9.794644 3.331257 4.080220 1.101128 4.011333 8.109725 7.058235 12.480205 10.233539 12.783508 11.534005 13.184908 13.618341 14.115784 13.174104 4.267070 6.139262 9.317156 10.609380 10.364430 0.000000 10.457527 2.139500 2.482159 6.332103 7.031238 11.295634 8.418581 6.325906 9.076178 4.935705 8.579773 4.983529 7.228504 10.689053 9.357848 11.719314 12.571583 3.937742 4.127125 9.679209 2.717169 2.865599 1.105436 3.062274 6.879057 7.041840 11.461224 9.092571 12.278057 10.905255 12.454681 13.044363 13.331617 12.429666 4.353695 4.659368 9.397221 10.501332 10.202803 1.812593 0.000000 9.697847 2.133212 3.824674 6.278076 6.639489 10.721863 7.941837 5.697781 8.356255 4.509281 7.662746 5.004165 6.318871 10.293304 9.033374 11.240803 11.899272 3.383741 4.627289 8.583276 2.728432 3.537586 1.107073 4.502780 7.004609 5.959912 11.147171 8.938081 11.687409 10.508627 12.085115 12.268614 12.759025 11.698514 3.427765 5.419438 8.189407 9.486711 9.029084 1.807627 1.810263 0.000000 10.275929 3.745023 2.132026 5.718777 6.701869 10.712290 8.030712 6.405888 8.930755 5.083203 8.757495 4.581648 7.554139 10.024418 8.746512 10.666774 12.195938 4.630628 3.468294 10.039588 3.517812 2.750303 4.494345 1.106978 5.974588 7.660861 10.699288 8.405956 11.314729 9.663863 11.165933 12.728104 12.732128 12.367986 5.400621 3.542142 9.966177 10.516817 10.826145 4.971961 4.089831 5.388468 0.000000 11.525864 3.875961 2.067863 6.827017 7.862835 12.037481 9.242312 7.503746 10.153310 6.077714 9.922963 5.598820 8.647887 11.281241 9.951572 12.146237 13.471606 5.418588 4.319423 11.191076 4.062557 3.332459 4.023635 1.100934 7.070371 8.671672 11.934218 9.531602 12.812302 11.188571 12.676465 14.033732 14.044979 13.530113 6.118869 4.311750 11.055280 11.786825 11.894810 4.326973 3.328114 4.999693 1.807663 0.000000 10.576552 2.383101 2.139620 6.291555 7.071213 11.244440 8.467872 6.440020 9.180227 5.025673 8.748865 4.949092 7.411426 10.689865 9.392557 11.300622 12.684491 4.112635 3.972846 9.897316 2.831240 2.715971 3.011346 1.104452 6.771339 7.279232 11.468554 9.164820 11.846962 10.326972 11.939831 13.128976 13.346157 12.783149 4.627062 4.404955 9.644698 10.485259 10.658430 3.269865 2.816563 4.038117 1.810433 1.814156 0.000000 C20H21NO3 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 0 302.2188999999998 AuxInfo=1/0/N:20,16,17,23,24,15,14,13,18,19,11,7,10,8,12,21,22,5,9,6,4,2,3,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOONC3CC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s5;s5;s1s7;s8;s9;s4s10;s8s11;s6;s7s14;s6;s6;s10;s12;s11;s2s18;s3s19s21;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6681069 0.1027152 0.0925484 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14137 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.91D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.40562885798 -1053.52081847454 -0.115189616555 -1053.71624027554 -0.195421801003 -1053.73868565798 -0.022445382437 -1053.76421181606 -0.025526158079 -1053.76614898147 -0.001937165410 -1053.76622633097 -0.000077349500 -1053.76624742598 -0.000021095017 -1053.76625307319 -0.000005647204 -1053.76626484332 -0.000011770128 -1053.76626533822 -0.000000494905 -1053.76626524081 0.000000097412 -1053.76626559524 -0.000000354435 -1053.76626561513 -0.000000019887 -1053.76626561618 -0.000000001050 -1053.76626561618 0.000000000004 -1053.76626561628 -0.000000000100 -1053.76626562 17 1.048585498584e+03 -6.387489789530e+03 2.319326164512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490510. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.11D+03 1.93D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.57D+02 1.79D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.02D+00 7.93D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.99D-04 1.62D-03. 89 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 5.62D-08 1.46D-05. 11 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 7.05D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.95D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 642 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.082 -2.539 231.998 -2.449 6.824 130.504 760.545 -5.070 487.700 -10.549 33.159 209.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4910.900S 2018-03-26T00:30:55.000+02:00 -18.78140 -18.77433 -18.77067 -14.03968 -9.97383 -9.95486 -9.95434 -9.94831 -9.94224 -9.94200 -9.93330 -9.93229 -9.91532 -9.91295 -9.90742 -9.90602 -9.90461 -9.90452 -9.90127 -9.90114 -9.90019 -9.88965 -9.88856 -9.88036 -0.95629 -0.95431 -0.93381 -0.89679 -0.77272 -0.76478 -0.74845 -0.71945 -0.69967 -0.67513 -0.67061 -0.64251 -0.62727 -0.62544 -0.61510 -0.60655 -0.57983 -0.55638 -0.54811 -0.53005 -0.51943 -0.49451 -0.48646 -0.46030 -0.45484 -0.44052 -0.42725 -0.41921 -0.41162 -0.40384 -0.40154 -0.39781 -0.38995 -0.38840 -0.38559 -0.38236 -0.37827 -0.36926 -0.36837 -0.36342 -0.35639 -0.35207 -0.34416 -0.33912 -0.33046 -0.32471 -0.32046 -0.31407 -0.31039 -0.30499 -0.29827 -0.29185 -0.27951 -0.27187 -0.26321 -0.25391 -0.23744 -0.22132 -0.20540 -0.19835 -0.17281 -0.16597 -0.06623 -0.03971 -0.01387 0.00127 0.02535 0.04237 0.04394 0.05688 0.06392 0.09179 0.09646 0.10304 0.10698 0.11089 0.11730 0.11946 0.12601 0.12787 0.13201 0.13530 0.14147 0.14370 0.14577 0.15939 0.16211 0.16263 0.16375 0.16911 0.17329 0.17529 0.17994 0.18037 0.18443 0.18612 0.18974 0.19606 0.19949 0.20564 0.21249 0.21756 0.22204 0.22404 0.23189 0.23579 0.24221 0.24576 0.25056 0.25471 0.25805 0.26393 0.26817 0.27311 0.27873 0.28550 0.29138 0.29712 0.30556 0.30666 0.31192 0.31689 0.32051 0.32645 0.32735 0.33598 0.35046 0.35517 0.36016 0.36380 0.36804 0.37303 0.37704 0.37938 0.37982 0.38454 0.39589 0.40160 0.40272 0.41316 0.41639 0.42628 0.42974 0.43402 0.43526 0.44023 0.44334 0.45283 0.46317 0.46720 0.47423 0.47742 0.49025 0.50631 0.51414 0.52076 0.53146 0.54322 0.56225 0.56501 0.57108 0.59315 0.59639 0.60369 0.60996 0.61790 0.62646 0.63477 0.65466 0.65529 0.66509 0.69518 0.71802 0.71938 0.73912 0.75314 0.77573 0.78179 0.82024 0.83477 0.84427 0.85238 0.85746 0.87549 0.88674 0.89220 0.90389 0.91686 0.93311 0.94498 0.95096 0.95790 0.96358 0.96825 0.97512 0.98549 0.98624 1.00450 1.04225 1.05214 1.06015 1.07228 1.07955 1.08366 1.09248 1.09568 1.10605 1.11554 1.12007 1.12408 1.13332 1.13832 1.14626 1.14912 1.16166 1.17536 1.18482 1.19075 1.20153 1.21124 1.22389 1.23911 1.25930 1.27843 1.30293 1.34791 1.35292 1.39030 1.41967 1.43153 1.50958 1.72956 1.78390 1.83460 22.28463 22.44169 22.49801 22.52280 22.53878 22.53996 22.55718 22.59719 22.60999 22.62776 22.63901 22.64184 22.65865 22.68521 22.71478 22.73450 22.75515 22.77137 22.80187 22.84848 31.52874 41.55917 41.58080 41.59539 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284446 -0.305276 -0.303290 -0.476548 0.033371 0.242790 0.296734 0.186957 -0.030624 0.196314 0.382755 0.241235 -0.630100 -0.234806 -0.329979 -0.701321 -0.722195 -0.543914 -0.533798 -0.817059 0.202849 0.239434 -0.528971 -0.529789 0.306482 0.243803 0.229683 0.216407 0.228427 0.242331 0.214015 0.233430 0.201895 0.238917 0.255913 0.256203 0.212908 0.232838 0.239328 0.225802 0.249384 0.219835 0.218475 0.225439 0.258164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.284446 -0.305276 -0.303290 -0.170066 0.033371 0.242790 0.296734 0.186957 -0.030624 0.196314 0.382755 0.241235 -0.386298 -0.005123 -0.113572 -0.016547 -0.047953 -0.288001 -0.277595 -0.131985 0.202849 0.239434 0.166049 0.172289 0.00000 4.89708640e-01 -9.29363912e-01 9.87901559e-02 4.45081841e+02 -2.53943257e+00 2.31998185e+02 -2.44949257e+00 6.82379768e+00 1.30503983e+02 -3.5629 0.0003 0.0004 0.0006 2.4024 3.8246 32.0691 52.5301 58.8192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0428 52.5250 58.8118 81.9880 97.4003 99.9017 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