Gaussian 09 GINC-KIMIK2064 CBGUSER 000104094 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.20969999999977 0 1 AuxInfo=1/0/N:17,18,12,13,25,10,11,26,15,16,24,22,14,9,20,19,23,21,8,7,6,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(23,24)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:49OOO1O1ONNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s9;s9;s7;s1s10;s2s11;s12s14;s13s14;s7;s8;s3s19;s19;s4s20s22;s20s21;s8;s5s25;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s18;s7;s22;s24;s8;s25;s25;s1;s2;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15716.inp" -scrdir="/scratch/" chk=000104094.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 24 25 25 25 26 26 15 45 16 46 21 23 26 49 9 10 11 14 19 39 20 25 42 12 13 15 27 28 16 29 30 17 31 18 32 17 18 33 34 35 36 37 38 21 22 23 24 24 23 40 41 26 43 44 47 48 1.4221 0.9723 1.422 0.9723 1.2277 1.2278 1.4221 0.9724 1.4104 1.4493 1.4495 1.3999 1.3644 1.0148 1.3644 1.4399 1.0151 1.3948 1.3948 1.5192 1.0957 1.097 1.5193 1.0957 1.0969 1.3948 1.0868 1.3948 1.0869 1.3949 1.3949 1.0945 1.0949 1.0945 1.0949 1.0863 1.0871 1.4874 1.3379 1.4872 1.3381 1.4782 1.4782 1.0859 1.0854 1.5193 1.0966 1.096 1.0951 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 26 9 9 10 14 14 19 20 20 25 6 6 12 6 6 6 15 15 27 6 6 6 16 16 29 9 9 17 9 9 18 7 7 17 1 1 1 10 10 33 2 2 2 11 11 35 12 12 14 13 13 14 7 7 21 8 8 23 3 3 19 19 19 23 4 4 20 20 20 21 8 8 8 26 26 43 5 5 5 25 25 47 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 45 46 49 10 11 11 19 39 39 25 42 42 12 13 13 15 27 28 27 28 28 16 29 30 29 30 30 17 31 31 18 32 32 17 18 18 10 33 34 33 34 34 11 35 36 35 36 36 14 37 37 14 38 38 21 22 22 23 24 24 19 24 24 23 40 40 20 22 22 21 41 41 26 43 44 43 44 44 25 47 48 47 48 48 107.0429 107.0395 107.0374 120.4282 120.4156 119.1531 128.3832 115.6097 115.931 123.3835 117.2652 119.3166 119.9965 119.9934 120.0101 110.0077 111.7415 109.9081 109.8979 108.8685 106.3181 110.0024 111.7974 109.9468 109.9101 108.7707 106.3102 119.9955 121.0113 118.9924 119.9942 120.9959 119.0064 119.9994 119.9997 120.001 109.4557 108.5319 108.433 110.2405 111.4538 108.6587 109.4535 108.536 108.4387 110.2377 111.4507 108.6572 120.0002 117.9207 122.053 119.999 119.3278 120.6732 116.3277 124.6877 118.9846 116.3342 124.676 118.9899 121.9207 120.1203 117.959 123.0576 121.8556 115.0676 121.9222 120.1189 117.9589 123.0501 122.0039 114.946 110.0031 109.5635 110.6892 109.0094 108.7248 108.8164 109.4506 108.4283 108.5115 111.1257 110.3302 108.9333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 45 45 45 46 46 46 49 49 49 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 19 19 39 39 14 14 39 39 25 25 42 42 20 20 20 42 42 42 6 6 13 13 6 6 12 12 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 31 31 9 9 32 32 7 7 18 18 7 7 17 17 7 7 22 22 7 7 21 21 8 8 24 24 8 8 23 23 3 3 19 19 19 19 40 40 8 8 8 43 43 43 44 44 44 1 1 1 2 2 2 5 5 5 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 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 15 15 15 16 16 16 26 26 26 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 19 19 19 19 20 20 20 20 25 25 25 25 25 25 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 26 26 26 26 26 26 26 26 26 10 33 34 11 35 36 25 47 48 12 13 12 13 15 27 28 15 27 28 16 29 30 16 29 30 17 18 17 18 21 22 21 22 23 24 23 24 26 43 44 26 43 44 17 31 17 31 18 32 18 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 14 37 14 37 14 38 14 38 12 37 12 37 13 38 13 38 3 24 3 24 23 40 23 40 4 22 4 22 21 41 21 41 20 41 20 41 4 20 4 20 5 47 48 5 47 48 5 47 48 179.7469 59.3895 -58.4761 179.7316 59.3764 -58.493 -179.7188 58.9113 -59.2677 -119.9856 60.0008 59.3622 -120.6514 81.4063 -40.948 -158.7317 -97.9497 139.6961 21.9123 81.4137 -40.9907 -158.8241 -99.2303 138.3654 20.5319 29.943 -150.0363 -146.7266 33.2941 -150.0395 30.0084 26.621 -153.3311 -178.4151 1.6003 -0.5768 179.4387 -178.595 61.5877 -58.4188 3.6087 -116.2086 123.7849 179.9914 0.2961 0.005 -179.6903 -179.998 0.6953 -0.0116 -179.3184 58.4692 177.7782 -61.4731 -178.0927 -58.7837 61.965 -62.022 57.2869 178.0357 58.4649 177.7758 -61.4812 -178.0218 -58.7109 62.0321 -62.0096 57.3014 178.0443 0.0074 178.1878 179.7089 -2.1107 0.0058 -179.894 179.3263 -0.5735 -179.9925 1.9045 -0.0132 -178.1162 179.9859 -0.1157 0.0066 179.905 0.0056 179.9866 179.9606 -0.0584 179.984 1.6568 0.0331 -178.2941 0.0005 179.9869 179.986 -0.0277 179.9848 -0.0458 0.0007 179.9701 -179.9765 0.0522 0.0422 -179.9292 179.9967 0.0101 -1.5719 178.4415 -61.5358 58.1904 179.1285 58.6175 178.3437 -60.7182 177.106 -63.1678 57.7704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 15130 LenP2D= 46403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.99D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00354 0.00490 0.00516 0.00542 0.00962 0.01024 0.01111 0.01214 0.01359 0.01400 0.01467 0.01536 0.01558 0.01804 0.01897 0.02024 0.02027 0.02041 0.02074 0.02127 0.02148 0.02157 0.02157 0.02159 0.02169 0.02181 0.02248 0.02272 0.02403 0.02457 0.02741 0.04066 0.04174 0.04320 0.04613 0.04785 0.05570 0.05591 0.05594 0.05682 0.05693 0.05725 0.06043 0.06059 0.06161 0.09084 0.09711 0.09893 0.10869 0.10931 0.11179 0.12610 0.12831 0.13055 0.13419 0.13471 0.13511 0.14979 0.15665 0.15987 0.15995 0.15998 0.16009 0.16032 0.16059 0.16095 0.16143 0.16612 0.21082 0.21143 0.21755 0.21936 0.21970 0.22015 0.22021 0.22081 0.22205 0.22979 0.23456 0.23859 0.24240 0.24437 0.24860 0.24972 0.25024 0.25075 0.25829 0.28522 0.30401 0.30450 0.30761 0.31292 0.32505 0.33722 0.33962 0.34014 0.34032 0.34068 0.34081 0.34222 0.34235 0.34249 0.34285 0.34296 0.34320 0.34715 0.34856 0.34930 0.35074 0.35206 0.35274 0.35320 0.35483 0.37297 0.38521 0.39613 0.40310 0.40957 0.42119 0.42161 0.42609 0.43000 0.43351 0.44976 0.45216 0.46209 0.46419 0.47197 0.48050 0.49338 0.51721 0.52408 0.52865 0.52907 0.53029 0.53463 0.57760 0.60443 0.84398 0.92098 RFO step: Lambda=-6.63987847D-08. 1 2 3 0.00238608 0.00000299 0.00000000 0.00000109 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D114 D115 D116 D117 D118 2.78493 1.86917 2.78495 1.86919 2.44087 2.43510 2.78142 1.86841 2.64244 2.78359 2.78362 2.66597 2.58771 1.96893 2.56925 2.75974 1.95248 2.70861 2.71220 2.90485 2.08985 2.08370 2.90435 2.08960 2.08401 2.65381 2.06599 2.64741 2.06571 2.68582 2.68995 2.10121 2.09638 2.10114 2.09656 2.06267 2.07340 2.89821 2.63986 2.89153 2.64046 2.70790 2.71534 2.06073 2.06692 2.89361 2.09677 2.09002 2.09726 2.09647 1.91802 1.91760 1.92708 2.12260 2.12290 2.03760 2.32569 2.05010 1.90738 2.20449 2.00956 2.06619 2.12612 2.12478 2.03227 1.98674 1.92355 1.88248 1.90994 1.89710 1.85936 1.98884 1.92231 1.88228 1.90802 1.89684 1.86091 2.12973 2.10003 2.05326 2.11751 2.10473 2.06087 2.17844 2.05116 2.05293 1.85642 1.93137 1.93793 1.90440 1.92949 1.90379 1.85729 1.93145 1.93739 1.90341 1.93063 1.90326 2.11015 2.06557 2.10630 2.12342 2.07879 2.08085 1.91675 2.25529 2.11094 1.96279 2.20278 2.11751 2.05046 2.16853 2.06420 2.10922 2.14994 2.02322 2.05507 2.16904 2.05906 2.10525 2.13955 2.03837 1.91937 1.93197 1.91933 1.90580 1.90495 1.88182 1.84665 1.93808 1.94255 1.91765 1.90957 1.90845 -2.99779 1.21912 -0.89769 -3.01458 1.20296 -0.91287 2.99317 0.91320 -1.21733 3.06395 -0.07176 -0.09251 3.05496 1.49172 -0.66164 -2.68493 -1.63569 2.49413 0.47084 1.52478 -0.62664 -2.65100 -1.63099 2.50078 0.47641 0.32501 -2.85646 -2.81092 0.29079 -3.09137 0.07245 0.04490 -3.07447 -3.13830 0.01902 -0.08095 3.07637 -2.67290 1.50289 -0.57465 0.55538 -1.55201 2.65364 3.12593 -0.03534 -0.02125 3.10067 -3.13105 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-0.00086 -0.00089 0.00006 0.00007 0.00015 0.00016 -0.00001 0.00007 -0.00006 -0.00011 -0.00002 -0.00015 -0.00002 0.00001 -0.00009 0.00007 0.00010 0.00000 0.00133 0.00113 0.00174 0.00154 0.00007 0.00014 -0.00032 -0.00024 -0.00035 -0.00031 -0.00003 0.00001 0.00123 0.00129 0.00125 0.00089 0.00095 0.00092 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 0.00010 0.00002 0.00011 0.00027 0.00026 0.00029 0.00027 0.00026 0.00029 0.00020 0.00019 0.00022 0.00033 0.00031 0.00039 0.00039 0.00037 0.00044 0.00028 0.00026 0.00034 0.00003 -0.00013 0.00001 -0.00015 0.00006 0.00001 -0.00003 -0.00008 -0.00015 0.00001 0.00005 0.00021 0.00009 0.00014 -0.00009 -0.00005 -0.00017 -0.00025 -0.00024 -0.00032 -0.00001 0.00006 0.00007 0.00014 -0.00003 -0.00014 -0.00007 -0.00018 -0.00012 -0.00008 -0.00007 -0.00003 0.00022 0.00019 0.00031 0.00027 0.00005 0.00017 -0.00002 0.00010 -0.00008 -0.00009 -0.00001 -0.00012 -0.00013 -0.00005 -0.00010 -0.00011 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00007 -0.00007 -0.00002 0.00011 0.00000 -0.00012 0.00000 -0.00002 -0.00001 0.00007 -0.00001 0.00003 -0.00009 0.00002 0.00005 -0.00009 0.00002 -0.00005 -0.00002 0.00001 -0.00001 -0.00003 -0.00008 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00005 -0.00001 0.00006 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00008 0.00001 0.00007 -0.00050 0.00023 0.00027 -0.00002 0.00005 -0.00004 0.00005 -0.00007 0.00002 -0.00003 0.00008 0.00016 -0.00006 -0.00020 0.00005 0.00001 0.00008 0.00008 0.00008 -0.00031 0.00005 -0.00004 0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00026 0.00015 0.00010 -0.00011 0.00008 -0.00002 -0.00001 0.00010 -0.00004 -0.00015 0.00006 -0.00007 0.00003 0.00016 -0.00003 -0.00002 0.00021 -0.00019 -0.00007 0.00004 0.00002 0.00011 -0.00024 0.00013 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00007 -0.00008 -0.00007 0.00015 -0.00005 0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00148 -0.00145 -0.00144 -0.00119 -0.00117 -0.00113 -0.00082 -0.00085 -0.00082 0.00017 0.00008 0.00070 0.00061 0.00012 0.00016 -0.00004 -0.00039 -0.00035 -0.00054 -0.00068 -0.00086 -0.00101 -0.00018 -0.00036 -0.00051 0.00288 0.00259 0.00250 0.00221 -0.00028 -0.00019 0.00007 0.00016 -0.00005 0.00005 -0.00022 -0.00013 0.00007 0.00003 0.00005 0.00025 0.00021 0.00023 -0.00002 0.00012 0.00007 0.00021 0.00002 0.00002 -0.00007 -0.00006 0.00041 0.00043 0.00044 0.00044 0.00047 0.00048 0.00036 0.00039 0.00040 0.00068 0.00069 0.00076 0.00086 0.00087 0.00094 0.00079 0.00079 0.00087 -0.00004 -0.00008 -0.00018 -0.00022 0.00004 -0.00003 0.00004 -0.00004 -0.00027 -0.00024 0.00001 0.00005 0.00026 0.00033 -0.00001 0.00006 -0.00011 -0.00015 -0.00020 -0.00023 0.00004 0.00009 0.00014 0.00019 0.00007 0.00002 -0.00002 -0.00007 -0.00014 -0.00004 -0.00003 0.00007 0.00013 0.00004 0.00017 0.00008 -0.00004 0.00001 -0.00009 -0.00004 0.00007 0.00010 0.00010 0.00011 0.00015 0.00015 0.00008 0.00011 0.00011 2.78489 1.86917 2.78496 1.86919 2.44084 2.43511 2.78138 1.86840 2.64251 2.78352 2.78360 2.66608 2.58771 1.96881 2.56925 2.75972 1.95247 2.70867 2.71219 2.90487 2.08976 2.08372 2.90440 2.08950 2.08403 2.65376 2.06596 2.64742 2.06570 2.68580 2.68987 2.10122 2.09639 2.10115 2.09654 2.06271 2.07338 2.89816 2.63984 2.89159 2.64047 2.70794 2.71535 2.06075 2.06691 2.89361 2.09678 2.09001 2.09725 2.09648 1.91803 1.91758 1.92708 2.12252 2.12291 2.03767 2.32519 2.05033 1.90766 2.20447 2.00961 2.06615 2.12617 2.12471 2.03229 1.98671 1.92362 1.88264 1.90988 1.89690 1.85941 1.98885 1.92239 1.88237 1.90810 1.89652 1.86096 2.12969 2.10004 2.05330 2.11752 2.10470 2.06089 2.17817 2.05132 2.05303 1.85632 1.93145 1.93791 1.90439 1.92959 1.90375 1.85714 1.93151 1.93732 1.90344 1.93080 1.90323 2.11013 2.06578 2.10611 2.12336 2.07883 2.08087 1.91685 2.25505 2.11107 1.96277 2.20277 2.11753 2.05047 2.16858 2.06413 2.10914 2.14987 2.02337 2.05503 2.16910 2.05905 2.10524 2.13959 2.03834 1.91937 1.93200 1.91933 1.90582 1.90494 1.88179 1.84665 1.93810 1.94251 1.91767 1.90959 1.90843 -2.99927 1.21767 -0.89913 -3.01577 1.20179 -0.91399 2.99235 0.91235 -1.21815 3.06413 -0.07168 -0.09181 3.05557 1.49184 -0.66148 -2.68497 -1.63608 2.49378 0.47030 1.52410 -0.62750 -2.65201 -1.63117 2.50042 0.47590 0.32788 -2.85387 -2.80842 0.29300 -3.09165 0.07226 0.04497 -3.07430 -3.13835 0.01907 -0.08118 3.07624 -2.67283 1.50292 -0.57459 0.55563 -1.55180 2.65387 3.12591 -0.03521 -0.02118 3.10088 -3.13103 -0.00324 0.01605 -3.13934 1.20241 -2.99680 -0.90310 -2.91999 -0.83601 1.25768 -0.89596 1.18802 -3.00147 1.19629 -3.00288 -0.90969 -2.92755 -0.84353 1.24966 -0.90285 1.18117 -3.00883 0.00443 3.09445 -3.11813 -0.02811 0.00582 3.13040 -3.12231 0.00227 3.11910 0.03027 0.01771 -3.07112 -3.12722 0.03141 -0.02285 3.13577 -0.00006 3.14110 3.12137 -0.02065 3.12534 0.02874 0.00823 -3.08837 0.00772 -3.12919 3.13436 -0.00255 3.11416 -0.03177 -0.01031 3.12695 -3.12082 0.02487 0.02124 -3.11626 -3.13338 0.00319 -0.03366 3.10292 -1.01499 1.07845 -3.10937 1.10813 -3.08162 -0.98625 -3.12192 -1.02848 1.06689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.009584 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.840789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 24 25 25 25 26 26 15 45 16 46 21 23 26 49 9 10 11 14 19 39 20 25 42 12 13 15 27 28 16 29 30 17 31 18 32 17 18 33 34 35 36 37 38 21 22 23 24 24 23 40 41 26 43 44 47 48 1.4737 0.9891 1.4737 0.9891 1.2917 1.2886 1.4719 0.9887 1.3983 1.473 1.473 1.4108 1.3694 1.0419 1.3596 1.4604 1.0332 1.4333 1.4352 1.5372 1.1059 1.1026 1.5369 1.1058 1.1028 1.4043 1.0933 1.4009 1.0931 1.4213 1.4235 1.1119 1.1094 1.1119 1.1095 1.0915 1.0972 1.5337 1.397 1.5301 1.3973 1.433 1.4369 1.0905 1.0938 1.5312 1.1096 1.106 1.1098 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 26 9 9 10 14 14 19 20 20 25 6 6 12 6 6 6 15 15 27 6 6 6 16 16 29 9 9 17 9 9 18 7 7 17 1 1 1 10 10 33 2 2 2 11 11 35 12 12 14 13 13 14 7 7 21 8 8 23 3 3 19 19 19 23 4 4 20 20 20 21 8 8 8 26 26 43 5 5 5 25 25 47 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 45 46 49 10 11 11 19 39 39 25 42 42 12 13 13 15 27 28 27 28 28 16 29 30 29 30 30 17 31 31 18 32 32 17 18 18 10 33 34 33 34 34 11 35 36 35 36 36 14 37 37 14 38 38 21 22 22 23 24 24 19 24 24 23 40 40 20 22 22 21 41 41 26 43 44 43 44 44 25 47 48 47 48 48 109.8943 109.8702 110.4138 121.616 121.6332 116.7457 133.2522 117.4621 109.2851 126.308 115.1394 118.384 121.8177 121.7411 116.4404 113.8318 110.211 107.8583 109.4316 108.6958 106.5333 113.9521 110.1404 107.8468 109.3213 108.6809 106.6224 122.0246 120.3231 117.6432 121.3244 120.5919 118.0791 124.8153 117.523 117.6243 106.3652 110.6594 111.0353 109.1138 110.5516 109.0793 106.415 110.6637 111.0041 109.0575 110.6172 109.0487 120.9028 118.3484 120.682 121.6632 119.1058 119.224 109.8215 129.2187 120.9479 112.4595 126.2102 121.3241 117.4826 124.2475 118.2699 120.8494 123.1826 115.9217 117.7469 124.277 117.9755 120.6221 122.5875 116.79 109.972 110.6934 109.9697 109.1945 109.1459 107.8204 105.8054 111.0436 111.2997 109.8734 109.4104 109.346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 45 45 45 46 46 46 49 49 49 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 19 19 39 39 14 14 39 39 25 25 42 42 20 20 20 42 42 42 6 6 13 13 6 6 12 12 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 31 31 9 9 32 32 7 7 18 18 7 7 17 17 7 7 22 22 7 7 21 21 8 8 24 24 8 8 23 23 3 3 19 19 19 19 40 40 8 8 8 43 43 43 44 44 1 1 1 2 2 2 5 5 5 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 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 15 15 15 16 16 16 26 26 26 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 19 19 19 19 20 20 20 20 25 25 25 25 25 25 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 26 26 26 26 26 26 26 26 10 33 34 11 35 36 25 47 48 12 13 12 13 15 27 28 15 27 28 16 29 30 16 29 30 17 18 17 18 21 22 21 22 23 24 23 24 26 43 44 26 43 44 17 31 17 31 18 32 18 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 14 37 14 37 14 38 14 38 12 37 12 37 13 38 13 38 3 24 3 24 23 40 23 40 4 22 4 22 21 41 21 41 20 41 20 41 4 20 4 20 5 47 48 5 47 48 5 47 -171.7606 69.8506 -51.434 -172.7227 68.9244 -52.3034 171.4961 52.3227 -69.7481 175.5516 -4.1116 -5.3005 175.0363 85.4694 -37.9092 -153.835 -93.7182 142.9032 26.9774 87.3635 -35.9035 -151.8913 -93.4491 143.2839 27.2962 18.6214 -163.6633 -161.054 16.6613 -177.1223 4.1511 2.5726 -176.1541 -179.8116 1.0897 -4.6383 176.2629 -153.146 86.1092 -32.9247 31.8209 -88.9239 152.0422 179.1025 -2.0246 -1.2174 177.6555 -179.396 -0.1869 0.9236 -179.8673 68.8696 -171.7287 -51.7692 -167.3288 -47.927 72.0325 -51.3557 68.0461 -171.9944 68.5036 -172.0915 -52.1649 -167.7854 -48.3805 71.5462 -51.7746 67.6303 -172.443 0.256 177.304 -178.6457 -1.5977 0.3311 179.3607 -178.8972 0.1324 178.7271 1.748 1.0139 -175.9651 -179.1913 1.7803 -1.3083 179.6632 0.0028 179.9802 178.8526 -1.17 179.0669 1.6416 0.4637 -176.9617 0.4384 -179.2906 179.5872 -0.1418 178.4362 -1.818 -0.5888 179.157 -178.8173 1.4226 1.2069 -178.5531 -179.5275 0.1822 -1.9233 177.7865 -58.1587 61.7846 -178.1596 63.4845 -176.5723 -56.5164 -178.8774 -58.9342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20969999999977 AuxInfo=1/0/N:17,18,12,13,25,10,11,26,15,16,24,22,14,9,20,19,23,21,8,7,6,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(23,24)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:49OOO1O1ONNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s9;s9;s7;s1s10;s2s11;s12s14;s13s14;s7;s8;s3s19;s19;s4s20s22;s20s21;s8;s5s25;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s18;s7;s22;s24;s8;s25;s25;s1;s2;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833133 0.000000 10.040308 9.741048 0.000000 8.549608 10.816167 5.320582 0.000000 12.881438 14.886202 7.239102 4.812163 0.000000 2.817154 2.817123 8.159157 8.209847 12.470108 0.000000 7.450436 7.450653 2.747574 4.741015 8.318599 5.599884 0.000000 10.959233 12.572753 4.740939 2.747671 2.841942 10.214007 5.634180 0.000000 3.742987 3.742957 6.767313 7.083662 11.307410 1.410441 4.189443 8.951882 0.000000 2.401961 3.180841 9.136924 8.767963 13.263158 1.449283 6.455888 10.972518 2.481994 0.000000 3.160788 2.401922 8.806713 9.055164 13.036494 1.449540 6.456018 10.935296 2.482062 2.499674 0.000000 4.030898 4.856196 6.118667 6.043329 10.093353 2.429358 3.695175 7.875059 1.394776 3.550391 3.091521 0.000000 4.861519 4.037440 6.282654 7.256839 11.504854 2.429383 3.695182 8.955187 1.394848 3.096263 3.554767 2.416008 0.000000 6.143102 6.143163 4.052663 5.275375 9.213887 4.199985 1.399899 6.633999 2.789544 5.089729 5.089789 2.415941 2.415937 0.000000 1.422079 4.586407 9.510975 8.246687 12.806004 2.432075 6.810309 10.667738 3.193528 1.519190 3.361081 3.804242 4.002158 5.512338 0.000000 4.572357 1.422008 8.985379 10.031566 13.881995 2.432256 6.810582 11.691510 3.193586 3.372911 1.519251 3.994507 3.812632 5.512442 4.584281 0.000000 5.302052 5.953774 4.769849 5.034521 8.966246 3.705000 2.420343 6.629657 2.415794 4.741063 4.407986 1.394806 2.789722 1.394879 4.956365 5.103969 0.000000 5.958082 5.307113 4.978413 6.441040 10.529945 3.705042 2.420337 7.882350 2.415861 4.411324 4.744379 2.789741 1.394830 1.394869 5.109934 4.962879 2.416004 0.000000 8.029796 8.609595 2.377069 3.569718 6.970736 6.535089 1.364387 4.271939 5.148855 7.366943 7.364809 4.381037 4.865290 2.488610 7.489268 7.879342 3.005687 3.675832 0.000000 9.975002 11.306028 3.569668 2.377065 4.129389 9.019002 4.271889 1.364429 7.716374 9.806511 9.766549 6.696492 7.651434 5.304971 9.615430 10.457369 5.398355 6.545521 2.911653 0.000000 9.437788 9.726135 1.227666 4.093117 6.388637 7.838867 2.423618 3.755558 6.445263 8.752475 8.558821 5.657375 6.103474 3.726542 8.940768 8.943231 4.263588 4.839882 1.487383 2.476477 0.000000 7.626746 8.969197 3.556673 2.348202 6.378482 6.595811 2.393611 3.761991 5.299214 7.300235 7.481636 4.395781 5.239088 3.048587 7.148453 8.230694 3.150914 4.248969 1.337936 2.541333 2.435366 0.000000 8.647626 10.355106 4.092984 1.227801 4.969635 7.904125 3.755553 2.423607 6.662096 8.585206 8.732034 5.648307 6.695709 4.507519 8.275297 9.556943 4.457527 5.727051 2.476452 1.487232 2.865693 1.478207 0.000000 10.275564 11.012737 2.348119 3.556845 4.972863 8.962144 3.762022 2.393621 7.599051 9.844842 9.665764 6.669927 7.385156 4.981411 9.860037 10.172124 5.293545 6.170421 2.541476 1.338050 1.478222 2.831996 2.435396 0.000000 12.294480 13.667313 5.121470 4.185748 2.401997 11.422691 6.587420 1.439885 10.130912 12.248361 12.085520 9.054372 10.080542 7.699682 12.015641 12.751969 7.765657 8.940981 5.266680 2.469203 4.398071 5.007920 3.789255 2.919932 0.000000 13.222657 14.941307 6.638218 4.871725 1.422054 12.590968 7.977405 2.424537 11.345623 13.362926 13.252649 10.225707 11.369451 9.026778 13.001216 14.010219 8.996864 10.278285 6.629501 3.732912 5.877001 6.186342 4.817912 4.402772 1.519349 0.000000 3.349306 3.481865 8.942498 8.799214 13.387151 2.116003 6.239673 10.962585 2.692097 1.095715 3.341222 3.917019 2.783421 4.943774 2.154439 3.916090 4.892814 4.042849 7.223561 9.762017 8.603930 7.226732 8.562661 9.748084 12.228273 13.375407 0.000000 2.661007 2.735311 10.082724 9.834417 14.288463 2.094448 7.440887 12.030089 3.364272 1.097046 2.576693 4.446024 3.947237 6.061612 2.142290 3.219640 5.699083 5.319172 8.395537 10.861375 9.753335 8.367720 9.654017 10.872495 13.295372 14.415259 1.754873 0.000000 3.448591 3.349288 8.432481 8.582984 12.333315 2.116861 6.241061 10.369569 2.693247 3.335789 1.095655 2.777860 3.923149 4.945078 3.892975 2.154602 4.039402 4.898078 7.020830 9.249426 8.148725 7.104557 8.265550 9.173084 11.485841 12.624261 4.196342 3.565370 0.000000 2.714012 2.659366 9.840421 9.721073 13.752264 2.095079 7.441546 11.732955 3.364862 2.573045 1.096948 3.945570 4.448678 6.062229 3.205321 2.141014 5.318070 5.701328 8.298790 10.608188 9.535962 8.305401 9.505050 10.592474 12.922949 14.033399 3.565547 2.295709 1.754656 0.000000 3.613211 5.118434 6.812393 6.210739 10.108579 2.675644 4.561962 8.116572 2.165330 3.777076 2.973349 1.086848 3.407613 3.393978 3.773911 4.115559 2.143889 3.876461 5.047378 7.041282 6.275196 4.885765 5.962567 7.138635 9.308078 10.390261 4.391337 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15.268840 2.093269 7.530546 12.717291 3.351972 1.102648 2.547971 4.528779 3.947188 6.155844 2.159947 3.110745 5.787375 5.337877 8.686648 11.449593 9.904189 9.021792 10.428002 11.197861 13.955994 15.103855 1.769993 0.000000 3.673704 3.368929 8.936266 8.343419 12.767644 2.124669 6.342552 10.502346 2.680723 3.366166 1.105766 2.642058 4.065382 5.006413 3.996883 2.170120 3.960373 5.015665 7.066109 9.405618 8.544934 6.863027 8.100376 9.566511 11.887293 12.834145 4.216951 3.578366 0.000000 2.533053 2.565670 10.074411 10.044613 14.453717 2.093257 7.539186 12.107677 3.346362 2.549186 1.102812 3.942364 4.523157 6.138327 3.112744 2.159645 5.331550 5.767551 8.444345 10.954527 9.854264 8.418410 9.719035 10.985156 13.459961 14.455107 3.578870 2.312129 1.771044 0.000000 5.253422 4.254349 7.211349 6.612656 10.975860 2.733731 4.648619 8.661543 2.198178 4.199771 2.595219 1.093272 3.442794 3.429908 5.070737 2.952343 2.142911 3.895601 5.253706 7.549765 6.735329 5.035270 6.282890 7.710691 10.026586 11.051040 4.623532 4.688994 2.084422 3.634993 0.000000 4.251842 5.253124 6.537370 8.905934 12.799479 2.738451 4.567852 10.082439 2.202657 2.595058 4.204844 3.444344 1.093125 3.438693 2.945437 5.077531 3.911307 2.144581 5.881965 8.744282 6.834091 6.611854 8.036060 8.219127 11.157021 12.373965 2.087261 3.635518 4.629048 4.692328 4.372947 0.000000 2.136463 5.064607 9.823446 11.609850 15.724355 3.457357 7.778214 13.094140 4.240484 2.172235 4.356298 5.614559 4.144887 6.545911 1.111911 5.418582 6.605875 5.409584 9.006825 11.800605 10.064390 9.515469 10.922947 11.404763 14.245943 15.352205 2.423268 2.541248 5.051960 3.990609 6.094996 3.373150 0.000000 2.139205 5.269494 8.463659 9.951222 14.051969 2.742575 6.330040 11.458669 3.098089 2.188807 3.792644 4.345024 2.966859 5.121281 1.109358 5.124546 5.195115 4.109849 7.475967 10.193641 8.585098 7.911592 9.289016 9.870828 12.630351 13.678205 2.600612 3.085022 4.155323 3.715266 4.930476 2.475388 1.809262 0.000000 5.063306 2.136498 10.398524 9.701642 14.040151 3.458194 7.882508 11.884133 4.256042 4.353545 2.171248 4.171014 5.630916 6.580941 5.416467 1.111875 5.445826 6.622118 8.583581 10.830324 10.024030 8.359077 9.529085 11.014926 13.260535 14.261431 5.047827 3.985240 2.422921 2.537135 3.386741 6.102152 6.250862 5.937513 0.000000 5.274360 2.138896 8.872395 8.792167 13.034694 2.748487 6.454129 10.735632 3.129240 3.796847 2.189480 3.008454 4.377583 5.190471 5.128649 1.109450 4.173037 5.236510 7.237238 9.609581 8.593519 7.199124 8.437226 9.649464 12.047168 13.164732 4.158432 3.718591 2.596346 3.085866 2.482381 4.944412 5.943289 5.489163 1.808964 0.000000 7.129718 6.452987 5.162968 4.451039 8.686583 4.622301 2.792525 6.277906 3.453765 5.940057 4.937722 2.149248 3.908925 2.189671 6.668264 5.263157 1.091517 3.434271 2.988344 5.141616 4.478778 2.671421 3.939020 5.331096 7.617234 8.696443 6.051090 6.663186 4.412930 5.962098 2.430023 5.001624 7.622790 6.196103 5.715991 4.535043 0.000000 6.437673 7.161128 4.148270 7.411707 10.869051 4.632036 2.627734 8.096153 3.458236 4.953346 5.946281 3.900361 2.159140 2.180625 5.252336 6.694284 3.430580 1.097198 3.960978 6.744542 4.598769 5.019014 6.342078 6.015032 9.024189 10.294991 4.447954 5.985147 6.042917 6.664651 4.992782 2.449185 5.706431 4.507981 7.645363 6.234829 4.349602 0.000000 8.364136 8.532389 1.957622 5.637109 8.682012 6.207093 1.041912 5.899187 4.833602 6.900454 7.259337 4.549637 3.982807 2.105129 7.346285 7.803895 3.400234 2.590324 1.975635 4.550446 2.280892 3.317443 4.425728 3.712320 6.750742 8.090490 6.489956 7.878110 7.104834 8.154674 5.495450 4.639465 7.939054 6.588326 8.611634 7.106695 3.787428 2.356979 0.000000 8.474812 8.353452 4.603865 2.640887 6.917219 6.308414 2.863584 4.551988 5.092532 7.574171 6.633807 3.906711 5.280567 3.092598 8.054603 7.111855 2.710351 4.464315 2.192748 3.515803 3.564100 1.090490 2.150295 4.020043 5.950143 6.896971 7.694518 8.388288 5.951749 7.575282 4.179225 6.324923 9.007540 7.394768 7.469009 6.448946 1.964331 5.108354 3.843069 0.000000 12.375387 12.373454 2.654536 4.600333 5.161498 10.213988 4.535793 2.795225 8.817341 11.108802 11.004854 8.086373 8.222858 5.928193 11.518045 11.424088 6.690261 6.854748 3.528373 2.189730 2.159291 4.024335 3.564459 1.093766 2.826311 4.255858 10.788410 12.061385 10.589553 11.964415 8.734236 8.956715 12.183858 10.688386 12.020004 10.603145 6.370958 6.646640 4.345793 5.113383 0.000000 12.901714 12.712236 5.681885 2.144633 2.419917 10.788031 6.037607 1.033207 9.518837 12.006645 11.114737 8.368651 9.465996 7.038744 12.435405 11.464027 7.080158 8.347469 4.670070 2.027196 4.483454 3.864373 2.432467 3.336992 2.152869 2.607253 12.010923 12.850361 10.395250 12.061928 8.594191 10.430984 13.331577 11.672308 11.728300 10.696413 6.288840 8.599654 6.498102 4.504765 3.802101 0.000000 14.607139 14.192322 5.610999 4.605964 2.656038 12.317931 6.963710 2.123455 10.966483 13.409353 12.842409 9.955009 10.661597 8.217283 13.921058 13.091039 8.575763 9.386059 5.698780 3.030819 4.807751 5.487258 4.320057 3.418317 1.109563 2.166331 13.206333 14.281175 12.279490 13.846065 10.338442 11.530401 14.702667 13.146280 13.489267 12.211909 7.917945 9.393216 7.059982 6.405558 3.079032 2.713094 0.000000 14.002988 14.118770 4.845781 4.688295 3.364896 11.949990 6.423951 2.111684 10.574630 12.944358 12.598999 9.701993 10.114303 7.747925 13.280982 13.043859 8.308377 8.787077 5.216596 2.712064 4.153616 5.200506 4.170379 2.767663 1.105993 2.163046 12.733692 13.894637 12.041682 13.542714 10.215349 10.902395 14.014064 12.414159 13.517751 12.245433 7.810142 8.661023 6.408571 6.189244 2.249335 3.000266 1.790380 0.000000 0.989120 5.496748 10.620311 11.303863 15.548376 3.830945 8.347756 13.109695 4.716954 3.284601 4.072143 5.734863 5.104380 7.083262 2.035260 5.436270 6.816839 6.293485 9.358082 11.924359 10.592975 9.541664 10.850526 11.788249 14.367181 15.290991 4.151609 3.516515 4.359978 3.382374 5.925323 4.761580 2.476350 2.369372 5.915757 6.184707 7.663641 6.813059 8.748806 8.843598 12.675758 13.183544 14.937219 14.237569 0.000000 5.496945 0.989131 10.768263 11.154626 15.359182 3.837163 8.459868 13.026591 4.749197 4.075791 3.285765 5.144461 5.770409 7.166611 5.439791 2.034993 6.363415 6.870208 9.387585 11.868347 10.659524 9.488008 10.757699 11.798007 14.301070 15.467738 4.361654 3.385070 4.150534 3.517216 4.770265 5.937215 5.922458 6.186038 2.470167 2.373451 6.847770 7.716659 8.958772 8.783995 12.697887 13.027069 14.421857 14.455826 6.473428 0.000000 14.748516 15.122859 6.840300 4.656625 2.138039 12.919524 7.847691 2.722845 11.617271 14.021714 13.376042 10.621058 11.352557 9.000543 14.240491 13.903259 9.308240 10.136018 6.546260 3.852576 5.916729 6.057353 4.765410 4.597971 2.175266 1.109824 13.989823 14.955910 12.649895 14.257443 10.972264 12.203844 15.066720 13.350692 14.222519 13.195704 8.678844 10.160195 8.068888 6.793986 4.497108 2.819774 3.088503 2.492815 14.892672 15.516638 0.000000 16.049739 16.103440 7.330629 5.778694 2.140901 14.029569 8.711587 3.406405 12.689719 15.118404 14.528720 11.689840 12.369258 9.959566 15.448179 14.932184 10.328077 11.091968 7.416820 4.610496 6.547465 7.079649 5.782439 5.125361 2.169001 1.109405 14.991855 16.039178 13.866271 15.467390 12.060171 13.211969 16.242219 14.585720 15.281885 14.136840 9.680293 11.052552 8.813725 7.919372 4.717593 3.670136 2.472257 2.500033 16.257827 16.416727 1.810592 0.000000 15.886571 15.778395 8.429585 5.023675 0.988719 13.890364 9.149737 3.641937 12.646367 15.125318 14.142427 11.475148 12.601866 10.188260 15.490066 14.484620 10.220181 11.470604 7.782750 4.982676 7.369422 7.013015 5.579670 6.028914 3.274088 2.039396 15.160539 15.967046 13.354715 15.059174 11.628610 13.551141 16.395688 14.693819 14.657618 13.733115 9.398094 11.661625 9.522872 7.582681 6.049755 3.170641 3.595459 4.144563 16.104336 16.076351 2.380238 2.488189 0.000000 0.5106319 0.0565730 0.0537908 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 286 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 14720 LenP2D= 45201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 282 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1237.93550714349 -1238.09779677051 -0.162289627016 -1238.21147426661 -0.113677496106 -1237.39933267673 0.812141589879 -1238.36477823151 -0.965445554778 -1238.43361426589 -0.068836034379 -1238.43859746136 -0.004983195471 -1238.44101542101 -0.002417959647 -1238.44126210523 -0.000246684219 -1238.44138468348 -0.000122578250 -1238.44139386167 -0.000009178194 -1238.44154107276 -0.000147211089 -1238.44154821700 -0.000007144245 -1238.44154698270 0.000001234308 -1238.44154834411 -0.000001361416 -1238.44154840838 -0.000000064267 -1238.44154841155 -0.000000003168 -1238.44154841155 -0.000000000006 -1238.44154841173 -0.000000000173 -1238.44154841173 -0.000000000005 -1238.44154841 20 1.234564064592e+03 -7.334213928587e+03 2.641862770951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48997496e-01 2.38699957e-01 -2.59693438e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010828213 0.003202709 0.029950319 0.017215788 0.007995994 -0.026027535 0.016612208 -0.072611563 0.010403848 -0.016776195 0.071522716 -0.012835204 0.018240328 0.013955069 0.019626218 0.001640015 0.000571835 0.000087488 0.004122725 -0.018148020 -0.003137047 0.008733313 0.003718995 -0.007747879 0.025689575 0.010586800 0.002754133 0.003061598 0.002085331 0.002232912 0.004111215 0.000457128 -0.001085302 -0.014865406 0.001738864 0.009748383 -0.004183781 -0.012145391 -0.012187164 -0.014640494 0.003750537 -0.004736517 -0.003054214 -0.002125426 -0.021330128 -0.009245016 -0.002510086 0.019426096 0.004231612 0.013069160 0.014710757 0.008718835 -0.007272263 -0.009230582 0.001876192 -0.021376902 0.002721820 -0.013594611 0.032583926 -0.003527219 -0.040113620 0.053872754 -0.006836451 -0.019133505 0.046647587 -0.002282284 0.036995081 -0.054259401 0.005884828 0.019466748 -0.048843458 0.005661710 -0.006595913 0.007453417 0.002882753 -0.006356508 -0.013015136 -0.008625418 -0.002090133 -0.002600708 -0.006773718 0.004165861 -0.001577173 0.001847924 -0.004885847 -0.000179803 0.005796720 0.002069709 0.004309612 -0.001078382 0.003401738 0.004134494 0.002548393 0.005969128 -0.000496612 -0.000785786 0.005495624 0.000498888 -0.014066873 -0.010215614 -0.005876597 -0.007140858 0.000451740 0.002166089 0.014943379 -0.012809428 -0.003574345 0.003658512 -0.006914806 0.000250728 -0.000254089 -0.002840874 -0.004629746 -0.004151936 -0.004752684 -0.011016338 0.003884757 0.003216092 0.004707753 -0.000937100 -0.002646681 -0.005503298 0.001714772 0.002418693 0.009485607 0.001260814 -0.000692779 -0.005467088 0.007366093 -0.001951835 -0.008030916 -0.003915658 -0.003130961 0.015563474 0.003905747 0.009701046 -0.012909681 -0.002648997 -0.001045010 -0.002667614 -0.014128475 -0.007366094 -0.011740208 -0.002411385 -0.008531070 0.014248307 0.004863610 0.072611563 0.015914542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1238.50191168749 -1238.50193256279 -0.000020875297 -1238.50193159398 0.000000968811 -1238.50193275037 -0.000001156391 -1238.50193274667 0.000000003700 -1238.50193277735 -0.000000030679 -1238.50193278270 -0.000000005349 -1238.50193278290 -0.000000000202 -1238.50193278289 0.000000000015 -1238.50193278291 -0.000000000022 -1238.50193278 10 1.232627068762e+03 -7.229129206014e+03 2.590301365687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V V V V V V V -18.775842 -18.767231 -18.766944 -18.732494 -18.728297 -14.038838 -14.027867 -14.023941 -9.969972 -9.966726 -9.964464 -9.957665 -9.955897 -9.953011 -9.952546 -9.951458 -9.947334 -9.946620 -9.932677 -9.932195 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0.149143 0.154046 0.154276 0.160435 0.161877 0.167137 0.170989 0.175520 0.180552 0.185689 0.189559 0.197991 0.200076 0.203442 0.211513 0.215407 0.219811 0.235574 0.237502 0.248658 0.259699 0.262467 0.266313 0.268645 0.275076 0.280720 0.286624 0.288985 0.296254 0.303780 0.307109 0.307787 0.314150 0.316029 0.323179 0.325467 0.327162 0.329798 0.338298 0.341324 0.343887 0.349752 0.355487 0.359461 0.364368 0.369053 0.374810 0.383868 0.389667 0.396145 0.398123 0.406035 0.411756 0.418542 0.425137 0.426816 0.431619 0.438831 0.445537 0.449115 0.450193 0.455873 0.460225 0.462880 0.472338 0.476544 0.488745 0.495234 0.507500 0.513847 0.527937 0.547998 0.552589 0.559702 0.564479 0.579187 0.581599 0.597581 0.606865 0.612752 0.621576 0.629013 0.633345 0.641492 0.648071 0.649677 0.665566 0.681533 0.684468 0.713271 0.729845 0.739680 0.750610 0.759800 0.766019 0.773378 0.798048 0.800455 0.820500 0.822375 0.824464 0.843315 0.852109 0.859214 0.861830 0.870717 0.884526 0.890676 0.897722 0.917150 0.927376 0.931849 0.936166 0.946281 0.951555 0.961630 0.976063 0.986489 0.992330 1.003745 1.017629 1.023436 1.028246 1.033753 1.039719 1.051901 1.061498 1.068579 1.073047 1.080528 1.092394 1.102368 1.123417 1.137289 1.143516 1.146443 1.160775 1.166044 1.187944 1.214879 1.237520 1.252580 1.274338 1.317339 1.318927 1.358051 1.378047 1.407673 1.440391 1.453750 1.487355 1.541340 1.583358 1.608706 1.647489 1.649782 1.714873 1.754309 22.275596 22.324049 22.476870 22.479141 22.495403 22.553882 22.571967 22.576738 22.587190 22.590813 22.598917 22.613843 22.635173 22.646923 22.721873 22.736109 22.760348 22.791165 31.507345 31.542372 31.570023 41.450751 41.463556 41.466351 41.570680 41.593644 29.119330 29.119294 29.119304 29.117767 29.117754 22.044111 22.044814 22.046798 15.955593 15.955593 15.959926 15.955260 15.955379 15.960052 15.960058 15.957040 15.957632 15.956373 15.957160 15.957170 15.954338 15.954108 15.954558 15.954268 15.953171 15.953015 2.514623 2.508437 2.551379 2.403355 2.483671 2.058886 1.888938 2.067045 1.584755 1.640395 1.654189 1.521880 1.650232 1.614107 1.713398 1.738560 1.824688 1.610771 1.536158 1.615214 1.485315 1.594219 1.527155 1.386341 1.285889 1.454008 1.534084 1.526893 1.565361 1.296118 1.389521 1.440642 1.701902 1.303494 1.259601 1.376476 1.286748 1.395279 1.356265 1.232869 1.362636 1.271006 1.292413 1.536887 1.451334 1.483564 1.476552 1.455370 1.642707 2.005302 1.475456 1.513417 1.386441 1.815963 1.528707 1.472263 2.037091 2.093259 1.907963 1.592310 1.593903 2.191084 1.332890 2.034085 2.146302 1.748893 2.273526 2.345268 1.616594 1.711623 1.981029 1.363920 1.630679 1.796348 1.925643 1.502681 1.446049 1.494477 1.307023 1.463715 1.482623 1.573229 1.432682 1.368686 1.352752 1.664338 1.611662 1.471837 1.778013 1.364450 1.500466 1.329034 1.442499 1.567654 1.432118 1.650140 1.475154 1.631196 1.561364 1.546004 1.707495 1.558198 1.616174 1.363827 1.561119 1.420224 1.330969 1.495886 1.520261 1.471292 1.636288 1.657769 1.526350 1.792601 1.473814 1.539856 1.417815 1.385098 1.607136 1.623582 1.650277 1.523896 2.061685 1.695577 1.487497 1.524442 2.047864 1.410088 1.595978 1.747950 1.785652 1.995210 1.559078 1.713762 1.733303 1.603083 1.773213 1.747295 1.636948 2.084918 2.162077 1.927757 1.826667 1.912764 2.083278 2.046419 2.051957 1.987452 2.142662 1.907633 2.032927 1.989492 2.022195 2.414291 2.305452 1.661577 1.999311 2.216803 1.986013 2.108642 2.193314 1.965748 2.702343 2.138965 2.077275 1.960568 2.008916 1.866582 2.134418 2.516224 2.127435 2.554017 2.253837 2.418699 2.637683 2.414558 2.408541 2.672966 2.526775 2.316926 2.645343 2.531880 2.106495 2.350828 2.280369 2.488220 2.579910 2.613437 2.486097 2.250994 2.455018 2.241233 2.639071 2.620191 2.443893 2.549473 2.596504 2.998197 2.613786 3.149242 3.129215 2.955282 2.798274 3.009929 2.764653 2.809876 2.693873 2.913233 3.001436 2.782326 2.885757 2.863291 2.655157 2.642410 2.821491 2.882811 2.863523 2.702324 2.827683 2.757811 2.721861 2.811923 2.834645 2.825528 2.656952 2.664779 2.774704 2.806341 2.714419 2.793203 2.854724 2.831734 2.822245 2.696684 2.842980 2.642805 2.860290 2.949707 2.937924 2.856543 2.872194 2.795450 2.821264 2.844639 3.821766 3.141365 3.024614 4.005163 4.178871 4.585057 4.602799 4.502945 5.128468 5.257165 57.416283 57.414179 57.406850 57.407438 57.404203 57.412132 57.404967 57.402809 57.392547 57.384292 57.388468 57.402558 57.392657 57.389094 57.399442 57.397933 57.383261 57.384812 80.071763 80.070492 80.068822 105.853944 105.853398 105.853046 105.843960 105.840467 1.232627068762D+03 PT11753.600S 2017-07-29T01:29:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.442079 -0.441638 -0.207518 -0.215404 -0.438485 -0.207582 -0.456796 -0.358209 0.522375 -0.419993 -0.417835 -0.412370 -0.396610 0.473113 -0.313619 -0.315498 -0.385061 -0.452169 0.376674 0.398115 -0.050363 -0.504417 -0.007875 -0.496450 -0.335522 -0.394134 0.213081 0.251414 0.213892 0.252213 0.256415 0.255147 0.194022 0.201348 0.194305 0.200426 0.272311 0.242457 0.321431 0.288715 0.267439 0.343802 0.243242 0.216435 0.349636 0.348525 0.206236 0.209677 0.357180 0.00000 -14.03884 -14.02787 -14.02394 -9.96997 -9.96673 -9.96446 -9.95767 -9.95590 -9.95301 -9.95255 -9.95146 -9.94733 -9.94662 -9.93268 -9.93220 -9.91121 -9.90891 -9.90652 -9.90530 -9.88914 -9.88841 -0.94305 -0.93354 -0.93197 -0.92813 -0.92108 -0.87447 -0.86891 -0.86517 -0.77213 -0.74116 -0.70814 -0.70545 -0.69086 -0.68004 -0.66345 -0.64768 -0.61135 -0.59238 -0.58265 -0.56887 -0.55811 -0.53935 -0.52857 -0.51706 -0.49300 -0.48692 -0.48154 -0.46939 -0.46793 -0.45728 -0.45363 -0.45131 -0.43740 -0.41810 -0.40885 -0.40632 -0.39858 -0.39476 -0.39050 -0.38488 -0.38111 -0.37741 -0.37068 -0.36179 -0.35801 -0.35525 -0.35503 -0.34827 -0.34524 -0.34158 -0.33964 -0.33246 -0.32582 -0.30777 -0.30645 -0.30180 -0.29940 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1.17421 0.81415 0.73565 0.53504 0.90667 0.88417 0.88335 0.17753 0.20686 0.18336 1.17427 0.81426 0.73483 0.61473 0.79723 0.91173 0.94538 0.03780 0.13273 0.17313 1.17442 0.81426 0.74432 0.61900 0.93519 0.92992 0.71623 0.17316 0.18061 0.04337 0.51408 0.27578 0.50793 0.19763 0.51395 0.27331 0.50802 0.19772 0.51822 0.25480 0.51831 0.25373 0.51408 0.28975 0.51477 0.26922 0.51403 0.28907 0.51473 0.26995 0.51641 0.24843 0.51491 0.24989 0.47048 0.18473 0.51207 0.24256 0.51066 0.23830 0.46929 0.16955 0.50903 0.24656 0.51135 0.27516 0.48974 0.16039 0.48975 0.16030 0.51269 0.27712 0.51400 0.28290 0.48695 0.15395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.460848 -0.461341 -0.295983 -0.281245 -0.464889 -0.133805 -0.449838 -0.361622 0.454010 -0.441124 -0.440914 -0.380113 -0.342613 0.475660 -0.300221 -0.299987 -0.357090 -0.487005 0.330117 0.381150 0.012179 -0.427141 0.006478 -0.500984 -0.336102 -0.330484 0.210139 0.294438 0.212737 0.294258 0.226988 0.227960 0.196168 0.216015 0.196904 0.215325 0.235159 0.235200 0.344786 0.245378 0.251040 0.361161 0.244409 0.213487 0.349868 0.349955 0.210191 0.203092 0.359097 0.00000 5.91383898e-01 5.70505087e-01 -3.08800024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5031 1.4501 -0.7849 2.2312 -87.7024 -155.1273 -147.4779 -10.1110 2.3161 -10.6754 42.4002 -25.0248 -17.3754 -10.1110 2.3161 -10.6754 -553.5420 4.6203 -6.2804 32.0311 78.6550 -48.7016 155.3017 2.1897 -0.6404 -32.6681 -16533.8060 -940.5184 -1750.8701 -1509.1413 143.9361 -308.5670 -308.1058 455.7778 -291.8955 -3282.2721 -3451.7282 -432.2952 -225.8034 -12.5570 -155.5253 0 -1238.5019328 4.802E-9 1.901E-5 31.5234873,-18.6053017,-12.9181856,-7.5172591,1.721931,-7.9368716 C01 [X(C18H23N3O5)] 0.5913839 0.5705051 -0.3088 @ -0.000009083 0.000019885 0.000015302 0.000012797 -0.000025920 -0.000010179 -0.000003664 0.000019682 -0.000002290 -0.000014151 0.000001035 0.000021577 -0.000014482 -0.000002515 0.000004862 0.000021868 0.000023808 0.000011844 -0.000044037 -0.000009544 -0.000047236 0.000030200 0.000008032 -0.000006485 -0.000043653 -0.000020645 -0.000032418 -0.000031854 -0.000065105 0.000058279 -0.000035382 0.000033481 -0.000070491 -0.000023532 -0.000013411 0.000008139 0.000021896 0.000020053 0.000007932 0.000055201 0.000024564 0.000009944 -0.000003260 -0.000009445 -0.000029341 -0.000023929 0.000010424 0.000029940 0.000027139 0.000000100 0.000021041 -0.000016134 0.000009687 -0.000003100 -0.000019057 -0.000012834 -0.000018741 -0.000021740 -0.000003167 0.000005231 0.000022349 -0.000005893 0.000005914 0.000020769 0.000014992 0.000023815 0.000023382 -0.000001839 -0.000036563 -0.000015399 -0.000000279 -0.000005531 -0.000006441 -0.000002983 -0.000001258 0.000007073 0.000008725 -0.000021272 0.000005796 0.000039074 -0.000007375 0.000008377 0.000012185 -0.000010201 0.000024564 -0.000035864 0.000014111 0.000012268 -0.000009543 0.000016010 0.000003174 -0.000003619 -0.000007066 0.000001780 0.000000180 0.000005469 -0.000003707 0.000006475 0.000003125 0.000006082 0.000012963 0.000008841 0.000000033 -0.000009706 -0.000000675 0.000015141 -0.000011621 -0.000003183 -0.000014322 -0.000012464 -0.000010799 -0.000001510 0.000008919 0.000006286 0.000007567 -0.000003480 0.000035873 0.000003336 -0.000003844 -0.000010276 0.000004247 0.000004769 0.000000395 -0.000014048 -0.000010843 -0.000000406 -0.000000128 0.000002133 -0.000007127 0.000002996 0.000003409 0.000005635 0.000010913 -0.000006760 0.000001970 -0.000000995 0.000005469 0.000002948 -0.000003270 -0.000006653 0.000010907 0.000002582 0.000003725 0.000012079 0.000012250 -0.000005794 -0.000005455 338.20969999999977 AuxInfo=1/0/N:17,18,12,13,25,10,11,26,15,16,24,22,14,9,20,19,23,21,8,7,6,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(23,24)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:49OOO1O1ONNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s9;s9;s7;s1s10;s2s11;s12s14;s13s14;s7;s8;s3s19;s19;s4s20s22;s20s21;s8;s5s25;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s18;s7;s22;s24;s8;s25;s25;s1;s2;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000104094 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H23N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20969999999977 0 1 AuxInfo=1/0/N:17,18,12,13,25,10,11,26,15,16,24,22,14,9,20,19,23,21,8,7,6,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(23,24)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:49OOO1O1ONNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s9;s9;s7;s1s10;s2s11;s12s14;s13s14;s7;s8;s3s19;s19;s4s20s22;s20s21;s8;s5s25;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s18;s7;s22;s24;s8;s25;s25;s1;s2;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7817.inp" -scrdir="/scratch/" chk=000104094-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000041 0.088735 0.024702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.6988486192 306 716 306 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20969999999977 AuxInfo=1/0/N:17,18,12,13,25,10,11,26,15,16,24,22,14,9,20,19,23,21,8,7,6,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(23,24)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:49OOO1O1ONNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s9;s9;s7;s1s10;s2s11;s12s14;s13s14;s7;s8;s3s19;s19;s4s20s22;s20s21;s8;s5s25;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s18;s7;s22;s24;s8;s25;s25;s1;s2;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.521182 0.000000 10.282322 10.401290 0.000000 10.998929 10.799991 5.498373 0.000000 15.294778 15.079898 7.551672 4.433694 0.000000 2.988563 2.987562 8.152698 8.917814 13.206887 0.000000 7.944257 8.018363 2.597976 4.898182 8.339341 5.700973 0.000000 12.827228 12.705608 4.859761 2.652022 2.783531 10.690503 5.581703 0.000000 4.034340 4.052197 6.770482 7.728951 11.936997 1.398320 4.302879 9.368231 0.000000 2.410676 3.214599 8.853347 10.208359 14.424519 1.473012 6.577733 11.833835 2.506909 0.000000 3.218566 2.411253 9.156863 9.119431 13.509441 1.473030 6.609466 11.149153 2.507135 2.508492 0.000000 5.098121 4.579554 6.355031 6.497507 10.781535 2.474491 3.778178 8.312840 1.433333 3.829596 2.929028 0.000000 4.554757 5.115643 5.934908 7.883179 11.854225 2.475238 3.724376 9.166667 1.435234 2.927101 3.830669 2.438506 0.000000 6.616786 6.668815 3.950819 5.571812 9.415635 4.292616 1.410769 6.721557 2.894360 5.219928 5.215896 2.458121 2.466276 0.000000 1.473723 4.517396 9.265118 10.650938 14.837112 2.522392 7.064246 12.252801 3.335169 1.537178 3.398322 4.641599 3.475711 5.774338 0.000000 4.518830 1.473733 9.638945 9.494405 13.820757 2.523908 7.153856 11.526022 3.353709 3.397405 1.536916 3.502265 4.660205 5.815767 4.611956 0.000000 6.274765 5.884835 5.076211 5.321087 9.493833 3.762592 2.509949 6.961731 2.482215 4.988478 4.331941 1.404335 2.818795 1.421277 5.689379 4.822858 0.000000 5.838362 6.302261 4.538907 6.943219 10.695955 3.754704 2.423321 7.961070 2.472489 4.327822 4.978095 2.803189 1.400950 1.423462 4.782222 5.710322 2.433601 0.000000 8.989410 8.981042 2.418440 3.662586 6.972934 6.755235 1.369355 4.224282 5.371433 7.760099 7.488392 4.576120 4.986930 2.552027 8.230446 7.980550 3.184252 3.747781 0.000000 11.618915 11.526594 3.660453 2.416141 4.137582 9.448898 4.225976 1.359588 8.103153 10.550615 9.990969 7.111364 7.841010 5.395822 10.982837 10.397411 5.733115 6.615472 2.875029 0.000000 10.254924 10.289458 1.291654 4.208736 6.503617 8.066888 2.377297 3.743717 6.668933 8.949832 8.905338 6.006362 6.070046 3.775711 9.383942 9.373170 4.632083 4.713330 1.533668 2.458759 0.000000 9.184877 9.085265 3.688562 2.410552 6.274525 6.980750 2.499125 3.714233 5.675761 8.156274 7.460560 4.612313 5.617856 3.220669 8.629450 7.921747 3.271926 4.578497 1.396953 2.543364 2.550915 0.000000 10.528750 10.391678 4.211694 1.288601 4.848837 8.372026 3.776489 2.404017 7.090286 9.575692 8.766491 5.971963 7.051636 4.644199 10.026099 9.178595 4.665019 5.983092 2.464698 1.530131 2.923629 1.436894 0.000000 11.475469 11.454747 2.409352 3.688778 5.148352 9.295456 3.697098 2.458729 7.906356 10.258530 10.023082 7.102403 7.416002 5.044342 10.683054 10.453091 5.700665 6.086380 2.547010 1.397271 1.432957 2.931552 2.552779 0.000000 14.099106 13.999411 5.363551 4.093969 2.395578 11.963804 6.615666 1.460391 10.613109 13.049188 12.495807 9.621843 10.295896 7.864312 13.453655 12.864408 8.243954 9.021508 5.315217 2.516463 4.479854 5.041586 3.821342 3.050238 0.000000 15.079499 15.139536 6.766687 4.694181 1.471866 13.072523 7.892012 2.450514 11.751958 14.196057 13.524342 10.716255 11.499352 9.083275 14.526665 13.938836 9.374307 10.260767 6.564338 3.722955 5.852397 6.107108 4.769703 4.448259 1.531235 0.000000 3.368762 3.664830 8.408031 10.330926 14.412794 2.125643 6.313961 11.752544 2.691331 1.105902 3.365329 4.072524 2.655244 5.038272 2.171873 3.993965 5.043998 3.981428 7.582086 10.432870 8.645145 8.149098 9.584654 10.007404 12.896349 14.117020 0.000000 2.561787 2.529819 9.828022 11.003460 15.268840 2.093269 7.530546 12.717292 3.351972 1.102648 2.547972 4.528780 3.947188 6.155844 2.159947 3.110746 5.787376 5.337877 8.686648 11.449593 9.904190 9.021792 10.428002 11.197861 13.955994 15.103855 1.769993 0.000000 3.673704 3.368929 8.936266 8.343419 12.767644 2.124668 6.342551 10.502346 2.680723 3.366166 1.105766 2.642058 4.065381 5.006412 3.996883 2.170121 3.960373 5.015664 7.066108 9.405617 8.544933 6.863027 8.100375 9.566510 11.887292 12.834145 4.216951 3.578367 0.000000 2.533053 2.565669 10.074411 10.044613 14.453716 2.093256 7.539185 12.107677 3.346361 2.549186 1.102812 3.942364 4.523157 6.138326 3.112744 2.159645 5.331549 5.767550 8.444344 10.954526 9.854264 8.418409 9.719035 10.985155 13.459960 14.455107 3.578870 2.312130 1.771044 0.000000 5.253423 4.254349 7.211350 6.612656 10.975860 2.733731 4.648619 8.661543 2.198179 4.199771 2.595219 1.093273 3.442794 3.429909 5.070738 2.952343 2.142912 3.895601 5.253707 7.549765 6.735330 5.035270 6.282890 7.710691 10.026586 11.051041 4.623532 4.688994 2.084421 3.634992 0.000000 4.251842 5.253124 6.537371 8.905934 12.799479 2.738451 4.567852 10.082440 2.202656 2.595057 4.204844 3.444344 1.093125 3.438693 2.945437 5.077532 3.911306 2.144581 5.881965 8.744282 6.834092 6.611854 8.036060 8.219128 11.157021 12.373966 2.087260 3.635517 4.629048 4.692327 4.372947 0.000000 2.136463 5.064607 9.823446 11.609851 15.724355 3.457357 7.778213 13.094140 4.240484 2.172235 4.356299 5.614559 4.144887 6.545911 1.111911 5.418583 6.605875 5.409584 9.006825 11.800605 10.064391 9.515469 10.922947 11.404764 14.245943 15.352206 2.423269 2.541248 5.051960 3.990609 6.094997 3.373150 0.000000 2.139206 5.269494 8.463660 9.951222 14.051969 2.742574 6.330039 11.458669 3.098089 2.188806 3.792645 4.345023 2.966858 5.121281 1.109359 5.124547 5.195115 4.109849 7.475966 10.193641 8.585098 7.911592 9.289016 9.870828 12.630351 13.678205 2.600613 3.085023 4.155323 3.715267 4.930476 2.475388 1.809262 0.000000 5.063306 2.136497 10.398524 9.701642 14.040151 3.458194 7.882508 11.884133 4.256042 4.353545 2.171247 4.171015 5.630916 6.580941 5.416467 1.111874 5.445826 6.622117 8.583581 10.830324 10.024031 8.359077 9.529086 11.014926 13.260535 14.261431 5.047827 3.985240 2.422921 2.537134 3.386741 6.102152 6.250862 5.937513 0.000000 5.274361 2.138896 8.872395 8.792167 13.034694 2.748488 6.454129 10.735632 3.129240 3.796847 2.189480 3.008455 4.377583 5.190470 5.128649 1.109450 4.173037 5.236510 7.237238 9.609580 8.593519 7.199124 8.437226 9.649464 12.047168 13.164732 4.158431 3.718592 2.596346 3.085865 2.482381 4.944412 5.943290 5.489164 1.808964 0.000000 7.129718 6.452986 5.162969 4.451039 8.686584 4.622301 2.792525 6.277907 3.453765 5.940057 4.937722 2.149247 3.908925 2.189671 6.668264 5.263157 1.091518 3.434271 2.988345 5.141616 4.478779 2.671421 3.939021 5.331097 7.617235 8.696443 6.051089 6.663186 4.412929 5.962097 2.430023 5.001624 7.622790 6.196103 5.715991 4.535043 0.000000 6.437674 7.161128 4.148270 7.411706 10.869050 4.632037 2.627733 8.096153 3.458236 4.953346 5.946282 3.900360 2.159141 2.180624 5.252336 6.694285 3.430580 1.097198 3.960977 6.744541 4.598768 5.019013 6.342078 6.015031 9.024189 10.294991 4.447954 5.985147 6.042917 6.664650 4.992782 2.449186 5.706432 4.507981 7.645363 6.234829 4.349602 0.000000 8.364137 8.532389 1.957622 5.637109 8.682012 6.207094 1.041912 5.899187 4.833602 6.900454 7.259337 4.549637 3.982808 2.105129 7.346285 7.803895 3.400234 2.590325 1.975635 4.550445 2.280893 3.317443 4.425728 3.712320 6.750742 8.090490 6.489955 7.878111 7.104834 8.154674 5.495451 4.639466 7.939055 6.588326 8.611634 7.106695 3.787429 2.356979 0.000000 8.474813 8.353452 4.603866 2.640887 6.917219 6.308414 2.863583 4.551988 5.092533 7.574171 6.633807 3.906710 5.280568 3.092598 8.054603 7.111855 2.710351 4.464315 2.192748 3.515803 3.564100 1.090490 2.150295 4.020043 5.950143 6.896971 7.694518 8.388289 5.951748 7.575282 4.179226 6.324923 9.007540 7.394768 7.469009 6.448946 1.964331 5.108353 3.843069 0.000000 12.375387 12.373454 2.654536 4.600332 5.161498 10.213988 4.535793 2.795224 8.817341 11.108802 11.004853 8.086372 8.222858 5.928193 11.518045 11.424088 6.690260 6.854749 3.528373 2.189730 2.159291 4.024335 3.564458 1.093765 2.826311 4.255858 10.788410 12.061385 10.589552 11.964414 8.734236 8.956715 12.183859 10.688386 12.020004 10.603144 6.370958 6.646640 4.345792 5.113383 0.000000 12.901715 12.712236 5.681884 2.144633 2.419917 10.788032 6.037607 1.033207 9.518838 12.006645 11.114737 8.368651 9.465996 7.038744 12.435405 11.464028 7.080158 8.347470 4.670070 2.027196 4.483454 3.864373 2.432467 3.336993 2.152868 2.607253 12.010923 12.850362 10.395250 12.061927 8.594192 10.430984 13.331578 11.672308 11.728300 10.696414 6.288840 8.599654 6.498102 4.504765 3.802100 0.000000 14.607139 14.192322 5.610999 4.605963 2.656039 12.317931 6.963711 2.123455 10.966483 13.409352 12.842409 9.955008 10.661597 8.217283 13.921058 13.091038 8.575763 9.386059 5.698780 3.030819 4.807751 5.487257 4.320056 3.418317 1.109563 2.166332 13.206332 14.281175 12.279489 13.846064 10.338442 11.530401 14.702667 13.146280 13.489267 12.211909 7.917945 9.393215 7.059982 6.405557 3.079032 2.713094 0.000000 14.002988 14.118770 4.845781 4.688294 3.364896 11.949991 6.423951 2.111683 10.574630 12.944358 12.598999 9.701993 10.114303 7.747925 13.280982 13.043859 8.308377 8.787077 5.216596 2.712064 4.153616 5.200506 4.170378 2.767663 1.105993 2.163046 12.733692 13.894637 12.041681 13.542713 10.215350 10.902395 14.014064 12.414159 13.517751 12.245433 7.810142 8.661022 6.408571 6.189244 2.249335 3.000265 1.790380 0.000000 0.989120 5.496748 10.620311 11.303863 15.548376 3.830944 8.347756 13.109696 4.716954 3.284601 4.072143 5.734862 5.104379 7.083262 2.035260 5.436271 6.816839 6.293485 9.358082 11.924359 10.592975 9.541665 10.850526 11.788249 14.367181 15.290991 4.151610 3.516515 4.359977 3.382374 5.925323 4.761580 2.476351 2.369372 5.915756 6.184707 7.663641 6.813059 8.748807 8.843597 12.675758 13.183544 14.937219 14.237569 0.000000 5.496945 0.989132 10.768263 11.154626 15.359181 3.837163 8.459868 13.026592 4.749197 4.075792 3.285765 5.144462 5.770409 7.166611 5.439791 2.034992 6.363415 6.870208 9.387585 11.868347 10.659524 9.488008 10.757699 11.798007 14.301069 15.467738 4.361654 3.385070 4.150534 3.517216 4.770264 5.937215 5.922458 6.186038 2.470167 2.373451 6.847770 7.716659 8.958772 8.783995 12.697887 13.027069 14.421856 14.455826 6.473428 0.000000 14.748517 15.122859 6.840300 4.656625 2.138039 12.919525 7.847691 2.722845 11.617272 14.021714 13.376042 10.621058 11.352558 9.000543 14.240491 13.903259 9.308241 10.136018 6.546260 3.852576 5.916728 6.057353 4.765410 4.597972 2.175267 1.109824 13.989822 14.955910 12.649895 14.257443 10.972264 12.203845 15.066720 13.350692 14.222519 13.195704 8.678845 10.160194 8.068888 6.793986 4.497108 2.819773 3.088503 2.492815 14.892672 15.516638 0.000000 16.049739 16.103440 7.330628 5.778694 2.140901 14.029570 8.711587 3.406405 12.689719 15.118403 14.528720 11.689839 12.369257 9.959566 15.448179 14.932183 10.328077 11.091968 7.416820 4.610496 6.547464 7.079649 5.782438 5.125360 2.169000 1.109405 14.991854 16.039178 13.866271 15.467389 12.060171 13.211969 16.242219 14.585719 15.281884 14.136840 9.680293 11.052551 8.813724 7.919372 4.717592 3.670136 2.472257 2.500032 16.257827 16.416727 1.810592 0.000000 15.886572 15.778395 8.429585 5.023675 0.988719 13.890364 9.149737 3.641936 12.646367 15.125318 14.142427 11.475148 12.601867 10.188261 15.490067 14.484620 10.220181 11.470604 7.782750 4.982677 7.369421 7.013015 5.579670 6.028914 3.274088 2.039396 15.160538 15.967046 13.354714 15.059174 11.628611 13.551141 16.395688 14.693819 14.657618 13.733115 9.398095 11.661624 9.522872 7.582681 6.049755 3.170641 3.595459 4.144563 16.104336 16.076350 2.380239 2.488189 0.000000 C18H23N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20969999999977 AuxInfo=1/0/N:17,18,12,13,25,10,11,26,15,16,24,22,14,9,20,19,23,21,8,7,6,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(23,24)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1/rA:49OOO1O1ONNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s9;s9;s7;s1s10;s2s11;s12s14;s13s14;s7;s8;s3s19;s19;s4s20s22;s20s21;s8;s5s25;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s18;s7;s22;s24;s8;s25;s25;s1;s2;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5106319 0.0565730 0.0537908 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= 20503 NPrTT= 104811 LenC2= 14720 LenP2D= 45201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 282 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1238.01572224959 -1238.14867250204 -0.132950252451 -1238.19452629975 -0.045853797709 -1237.63194347699 0.562582822753 -1238.45774361921 -0.825800142217 -1238.48449320649 -0.026749587282 -1238.49822384641 -0.013730639919 -1238.50107758690 -0.002853740486 -1238.50176053342 -0.000682946518 -1238.50182758779 -0.000067054375 -1238.50183876275 -0.000011174955 -1238.50196790444 -0.000129141690 -1238.50197493630 -0.000007031860 -1238.50197030969 0.000004626607 -1238.50197524269 -0.000004933000 -1238.50197548491 -0.000000242218 -1238.50197549322 -0.000000008310 -1238.50197549309 0.000000000124 -1238.50197549361 -0.000000000522 -1238.50197549357 0.000000000040 -1238.50197549367 -0.000000000100 -1238.50197549 21 1.232626786571e+03 -7.229128566076e+03 2.590300955393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.92D+03 6.16D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.17D+03 4.44D+00. 147 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.34D+00 1.17D-01. 147 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.47D-03 2.51D-03. 99 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.82D-07 3.57D-05. 12 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.76D-11 2.57D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.97D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 625.879 28.324 241.815 -7.396 -18.330 143.548 1348.199 221.292 635.967 -64.534 -104.611 241.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7272.800S 2017-07-29T01:59:54.000+02:00 -18.77585 -18.76723 -18.76694 -18.73249 -18.72830 -14.03884 -14.02787 -14.02397 -9.96997 -9.96673 -9.96447 -9.95767 -9.95590 -9.95301 -9.95254 -9.95147 -9.94734 -9.94662 -9.93269 -9.93219 -9.91122 -9.90892 -9.90653 -9.90531 -9.88915 -9.88841 -0.94305 -0.93354 -0.93197 -0.92813 -0.92108 -0.87447 -0.86892 -0.86517 -0.77213 -0.74116 -0.70814 -0.70545 -0.69086 -0.68004 -0.66345 -0.64769 -0.61135 -0.59239 -0.58266 -0.56888 -0.55811 -0.53935 -0.52858 -0.51706 -0.49300 -0.48692 -0.48154 -0.46938 -0.46793 -0.45728 -0.45363 -0.45131 -0.43740 -0.41810 -0.40885 -0.40632 -0.39858 -0.39476 -0.39050 -0.38488 -0.38112 -0.37741 -0.37068 -0.36179 -0.35801 -0.35526 -0.35503 -0.34827 -0.34524 -0.34158 -0.33964 -0.33246 -0.32582 -0.30777 -0.30646 -0.30180 -0.29940 -0.29328 -0.28579 -0.27348 -0.24889 -0.23663 -0.23178 -0.22655 -0.22642 -0.20399 -0.19981 -0.19063 -0.18080 -0.15495 -0.10956 -0.04176 -0.02471 0.00026 0.01219 0.02300 0.02779 0.03300 0.06854 0.07669 0.07828 0.08829 0.09307 0.09443 0.10063 0.10475 0.10818 0.11353 0.11712 0.11864 0.12515 0.12891 0.13037 0.13455 0.13867 0.14182 0.14914 0.15402 0.15427 0.16043 0.16187 0.16714 0.17098 0.17551 0.18055 0.18569 0.18955 0.19799 0.20007 0.20344 0.21151 0.21539 0.21981 0.23555 0.23747 0.24864 0.25968 0.26244 0.26634 0.26864 0.27506 0.28070 0.28661 0.28899 0.29623 0.30379 0.30710 0.30774 0.31414 0.31603 0.32318 0.32546 0.32717 0.32980 0.33828 0.34133 0.34390 0.34974 0.35549 0.35946 0.36436 0.36905 0.37482 0.38387 0.38966 0.39607 0.39811 0.40600 0.41172 0.41855 0.42513 0.42682 0.43161 0.43883 0.44552 0.44906 0.45018 0.45588 0.46023 0.46288 0.47233 0.47656 0.48874 0.49523 0.50748 0.51385 0.52790 0.54800 0.55259 0.55969 0.56448 0.57918 0.58158 0.59755 0.60686 0.61275 0.62157 0.62901 0.63335 0.64149 0.64808 0.64969 0.66566 0.68156 0.68447 0.71326 0.72985 0.73968 0.75061 0.75985 0.76602 0.77340 0.79804 0.80045 0.82049 0.82237 0.82444 0.84331 0.85211 0.85921 0.86183 0.87071 0.88453 0.89068 0.89772 0.91714 0.92736 0.93184 0.93615 0.94629 0.95153 0.96159 0.97606 0.98648 0.99233 1.00373 1.01762 1.02344 1.02822 1.03376 1.03972 1.05189 1.06152 1.06857 1.07305 1.08050 1.09239 1.10236 1.12343 1.13733 1.14353 1.14645 1.16078 1.16604 1.18796 1.21488 1.23749 1.25258 1.27434 1.31730 1.31892 1.35805 1.37803 1.40768 1.44038 1.45373 1.48735 1.54131 1.58334 1.60870 1.64749 1.64978 1.71486 1.75432 22.27559 22.32404 22.47687 22.47914 22.49540 22.55388 22.57196 22.57673 22.58719 22.59081 22.59891 22.61384 22.63516 22.64692 22.72187 22.73610 22.76035 22.79115 31.50734 31.54237 31.57000 41.45074 41.46356 41.46635 41.57068 41.59364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.460830 -0.461347 -0.296003 -0.281247 -0.464884 -0.133709 -0.449874 -0.361631 0.453724 -0.441195 -0.440961 -0.380010 -0.342577 0.475789 -0.300240 -0.299898 -0.357165 -0.487067 0.330001 0.381116 0.012315 -0.427157 0.006572 -0.501073 -0.336084 -0.330491 0.210156 0.294468 0.212755 0.294258 0.226992 0.227969 0.196161 0.216027 0.196883 0.215316 0.235196 0.235255 0.344785 0.245383 0.251082 0.361164 0.244410 0.213479 0.349864 0.349950 0.210184 0.203092 0.359099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N N C C C C C C C C C C C C C C C C C C -0.110967 -0.111397 -0.296003 -0.281247 -0.105785 -0.133709 -0.105089 -0.000467 0.453724 0.063428 0.066053 -0.153018 -0.114608 0.475789 0.111948 0.112301 -0.121969 -0.251812 0.330001 0.381116 0.012315 -0.181774 0.006572 -0.249992 0.121804 0.082785 0.00000 6.19356900e-01 5.38928792e-02 6.19611722e-01 6.25878843e+02 2.83241418e+01 2.41814649e+02 -7.39577472e+00 -1.83304582e+01 1.43548499e+02 -8.2430 -1.9158 -0.0012 -0.0009 0.0014 4.6444 13.0212 21.3155 29.3231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3366 20.7350 29.3118 37.7047 47.7074 49.0544 75.3203 79.5585 86.4317 99.5237 104.8394 119.9891 123.4042 137.2977 151.1100 169.1629 190.4904 202.2353 235.5552 237.7615 251.3677 260.3902 266.0839 272.2345 294.8192 345.6695 364.5031 371.0891 390.3499 419.4156 433.2633 440.2535 448.2826 455.6217 468.1307 497.1815 508.1701 524.0579 536.3393 559.1534 572.3073 613.8946 634.3186 683.7167 715.1143 718.7839 731.0557 737.1285 746.3504 792.7145 809.1724 817.4702 824.0960 828.8384 832.7691 842.8840 847.0351 848.4297 881.9541 885.0099 902.9901 907.9234 914.4719 931.9364 942.4899 991.7155 994.1065 1026.1797 1031.1353 1035.9341 1054.9959 1058.8117 1087.1037 1105.8893 1140.0117 1159.5499 1171.8530 1187.3355 1200.9464 1202.2672 1208.5164 1209.6045 1216.0827 1227.4414 1235.2333 1237.2684 1254.1515 1273.7888 1277.2519 1289.1549 1309.5089 1315.0241 1336.1322 1343.6962 1350.8773 1364.4257 1369.5549 1376.6902 1391.6658 1396.9385 1402.3341 1405.5482 1446.3669 1458.7890 1469.6015 1470.8070 1474.5810 1477.1072 1486.3599 1493.6859 1503.7602 1526.9204 1539.5423 1555.2102 1587.9937 1613.2623 1635.3258 1637.9081 2941.1941 2941.7347 2958.8165 2969.2947 3001.4480 3002.9880 3014.1231 3015.7582 3018.8366 3044.0570 3081.5638 3087.2333 3122.7975 3157.8647 3158.2832 3166.4452 3186.8033 3200.6361 3243.4690 3393.9307 3578.6453 3578.9658 3591.4174 5.3804 5.9599 5.4639 5.8113 4.5180 4.9311 5.6049 5.4886 4.3241 4.1980 3.5321 3.4177 3.9804 4.9743 4.9107 4.9645 5.2278 5.0447 2.2074 1.9064 1.5686 1.7189 4.0851 1.2745 2.5996 3.7560 3.5755 5.6353 2.9433 3.0829 6.2607 4.5835 3.3888 2.3773 4.3144 4.5895 2.7245 2.8359 2.9506 4.3055 3.1574 4.7375 6.6200 4.6502 5.2293 3.8019 4.1776 2.6042 3.9864 1.2668 1.7596 1.1932 1.4961 2.2778 3.2809 2.8946 2.5781 2.4093 1.6307 1.8714 2.2471 2.5187 2.4246 1.3669 1.3500 2.7988 2.3577 3.5141 2.8010 2.8453 1.7405 1.8389 1.9351 2.5667 1.7493 1.3315 2.4501 1.3592 1.2502 1.2584 1.0952 1.1653 1.2602 1.6906 1.5409 1.5889 1.7802 1.3194 1.2280 1.2439 1.7848 3.2826 1.5308 3.1653 1.3075 1.3631 1.5895 4.1112 1.4007 1.4086 2.2748 1.4777 3.3574 1.1012 1.0806 1.0837 1.0827 1.1469 2.3455 1.9632 1.5934 2.6991 4.3064 6.1010 3.1210 9.3642 6.6927 6.2459 1.0571 1.0570 1.0554 1.0654 1.0927 1.0966 1.0765 1.0731 1.1056 1.0986 1.0993 1.0984 1.0895 1.0907 1.0881 1.0928 1.0942 1.0902 1.0740 1.0753 1.0666 1.0666 1.0669 0.0003 0.0015 0.0028 0.0049 0.0061 0.0070 0.0187 0.0205 0.0190 0.0245 0.0229 0.0290 0.0357 0.0552 0.0661 0.0837 0.1118 0.1216 0.0722 0.0635 0.0584 0.0687 0.1704 0.0557 0.1331 0.2644 0.2799 0.4572 0.2642 0.3195 0.6924 0.5234 0.4012 0.2908 0.5571 0.6684 0.4145 0.4589 0.5001 0.7931 0.6093 1.0519 1.5694 1.2808 1.5756 1.1573 1.3155 0.8337 1.3083 0.4690 0.6788 0.4698 0.5986 0.9219 1.3406 1.2116 1.0898 1.0218 0.7473 0.8636 1.0795 1.2233 1.1946 0.6994 0.7066 1.6218 1.3728 2.1803 1.7547 1.7991 1.1414 1.2147 1.3474 1.8495 1.3395 1.0548 1.9823 1.1289 1.0624 1.0717 0.9424 1.0046 1.0980 1.5007 1.3853 1.4331 1.6497 1.2613 1.1803 1.2180 1.8033 3.3446 1.6102 3.3671 1.4058 1.4951 1.7566 4.5909 1.5983 1.6195 2.6357 1.7199 4.1381 1.3807 1.3751 1.3812 1.3871 1.4743 3.0530 2.5807 2.1229 3.7077 6.0137 8.6941 4.6371 14.3592 10.5454 9.8724 5.3876 5.3892 5.4440 5.5345 5.8000 5.8263 5.7623 5.7504 5.9366 5.9979 6.1502 6.1683 6.2597 6.4082 6.3949 6.4557 6.5472 6.5803 6.6570 7.2979 8.0484 8.0496 8.1075 0.2517 1.5346 1.4075 0.5421 2.7305 0.9581 5.1559 1.0614 4.7635 22.7828 2.8177 11.6826 8.4899 4.9202 1.4312 7.4327 1.3055 3.6251 82.1094 103.0432 62.6410 50.6965 17.5535 210.5684 9.2470 77.4102 4.7184 0.5521 13.5148 1.1017 0.1647 10.6380 8.0998 11.9299 7.2799 5.5373 30.3108 30.7356 26.9718 8.5581 6.3161 6.0946 0.6213 0.1125 17.4598 1.4540 0.9545 0.1759 3.6572 1.1638 58.5118 122.5688 11.4030 29.2923 1.9661 27.1460 55.2423 28.7904 79.7320 32.2014 4.3571 58.4745 2.2813 6.4356 4.2693 2.5258 38.3941 58.0677 88.4426 102.9618 0.5026 5.8215 0.0857 19.2057 19.0548 61.9101 15.8134 105.7829 187.1427 1.8894 3.2458 22.3610 13.1651 17.3867 8.8985 29.2807 22.1156 77.3592 47.3881 14.0521 16.4502 255.3270 106.5942 28.6126 3.0165 175.8466 10.7558 13.4624 11.6381 2.6868 139.3622 4.2507 4.0640 150.1623 11.2109 18.4333 22.0187 29.0923 765.2787 51.0740 8.1896 310.0074 64.8626 114.2799 112.2274 685.1888 408.7699 66.0182 109.3249 6.3949 73.9045 38.8351 2.6114 64.4091 102.7200 101.5303 86.0820 25.8727 1.5387 9.6223 8.1220 31.9900 9.7910 33.1261 1.8059 4.1238 84.2309 124.3016 4.6210 3.0817 8.0390 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.16 -0.13 0.15 0.08 0.11 0.01 -0.02 -0.02 -0.14 0.04 0.03 0.05 0.04 0.01 0.21 -0.01 -0.01 0.01 0.00 0.01 -0.11 0.02 0.00 0.04 -0.01 0.00 -0.03 -0.02 -0.01 0.13 -0.02 -0.02 -0.05 -0.01 0.00 -0.11 -0.01 0.00 0.01 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