Gaussian 09 GINC-KIMIK2064 CBGUSER 000050645 EM64L-G09RevD.01 16-May-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 230.15469999999988 0 1 AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31806.inp" -scrdir="/scratch/" chk=000050645.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 000050645 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 6 13 11 12 9 14 5 7 8 6 10 19 9 20 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 14 15 16 17 34 18 35 18 36 37 1.4343 1.37 1.428 1.4282 1.4311 1.37 1.4614 1.4694 1.4695 1.5216 1.5274 1.0997 1.5231 1.0956 1.526 1.0976 1.0925 1.526 1.094 1.0977 1.094 1.0969 1.0955 1.0961 1.0958 1.097 1.0949 1.0947 1.0969 1.3966 1.3951 1.3951 1.395 1.0866 1.3951 1.0867 1.3953 1.0861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 9 5 5 7 4 4 4 6 6 10 1 1 1 5 5 9 4 4 4 11 11 21 4 4 4 12 12 23 3 3 3 6 6 25 5 5 5 27 27 28 2 2 2 7 7 30 2 2 2 8 8 32 1 1 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 12 14 7 8 8 6 10 19 10 19 19 5 9 20 9 20 20 11 21 22 21 22 22 12 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 37 37 112.1212 110.8192 111.9418 110.797 110.7979 110.0366 109.5869 110.1465 110.8657 111.1795 108.0559 106.9646 107.7325 109.7106 104.4805 111.3455 112.2602 111.0147 109.8234 110.5897 112.9331 109.5722 105.1145 108.6376 109.8495 112.2105 110.4843 106.2187 109.48 108.4804 110.2183 106.42 107.1677 112.1214 112.6904 107.9052 111.8356 112.5837 111.5154 107.3033 105.3962 107.8249 110.3746 109.4842 107.6226 111.6955 109.9594 107.5802 110.3828 107.6418 109.4778 109.9343 111.6815 107.5998 122.8146 117.1199 120.0636 122.8257 117.1184 120.0542 119.8274 120.5347 119.6345 119.8248 120.551 119.6206 120.0997 119.9578 119.9419 120.1009 119.9546 119.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 12 12 12 11 11 11 14 14 14 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 10 10 10 19 19 19 4 4 4 6 6 6 19 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 15 15 1 1 14 14 3 3 13 13 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 13 13 11 11 11 12 12 12 9 9 9 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 9 20 14 15 7 30 31 8 32 33 6 25 26 13 16 6 10 19 6 10 19 11 21 22 11 21 22 12 23 24 12 23 24 1 9 20 1 9 20 1 9 20 27 28 29 27 28 29 27 28 29 3 25 26 3 25 26 3 25 26 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 3 16 3 16 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 -167.7198 -46.3547 72.7199 15.841 -164.655 59.773 -63.5736 179.7756 -59.7286 -179.7172 63.6015 -46.4966 -168.2925 76.4616 15.6879 -164.7838 58.6261 -178.7573 -60.5637 -178.9415 -56.3248 61.8688 179.5242 58.4721 -63.5085 56.6496 -64.4025 173.6168 -179.4913 62.5948 -58.6053 -56.6172 -174.5312 64.2688 -177.8437 61.8159 -63.3528 60.1557 -60.1847 174.6466 -56.9374 -177.2778 57.5535 -166.007 -45.0974 76.257 -44.3321 76.5776 -162.068 73.4245 -165.6658 -44.3114 64.1902 -177.458 -55.4746 -176.6422 -58.2905 63.693 -50.7812 67.5705 -170.4461 -58.0281 64.0244 -176.6133 63.6345 -174.3131 -54.9508 -179.791 -57.7385 61.6237 57.9447 176.5431 -64.0957 179.5156 -61.8861 57.4752 -63.5447 55.0537 174.4149 1.1233 -178.3917 -178.3666 2.1184 179.0312 -0.301 -1.4505 179.2173 179.0001 -0.3142 -1.4579 179.2279 0.1297 -179.5925 179.4679 -0.2543 0.1373 -179.5917 179.458 -0.271 0.5274 -179.7436 -179.7504 -0.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9588 LenP2D= 31370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.50D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00450 0.00659 0.00745 0.00877 0.01079 0.01215 0.01423 0.02048 0.02121 0.02133 0.02152 0.02153 0.02153 0.02155 0.02156 0.02160 0.02247 0.03313 0.04186 0.04263 0.04570 0.04955 0.05049 0.05159 0.05199 0.05361 0.05551 0.05606 0.05759 0.05799 0.05970 0.06284 0.06341 0.06347 0.08423 0.08862 0.08961 0.09087 0.09516 0.10913 0.11242 0.11575 0.11654 0.11708 0.13327 0.15220 0.15637 0.15863 0.15972 0.15997 0.16000 0.16002 0.16014 0.16204 0.16863 0.17652 0.18970 0.20288 0.21197 0.21990 0.22512 0.23648 0.24479 0.24880 0.25352 0.28470 0.28851 0.29304 0.30329 0.31229 0.32457 0.33631 0.33841 0.33965 0.34021 0.34031 0.34064 0.34172 0.34188 0.34236 0.34266 0.34286 0.34346 0.34368 0.34440 0.34666 0.35126 0.35208 0.35246 0.35263 0.36102 0.37212 0.38901 0.39498 0.40208 0.41356 0.42294 0.43835 0.45498 0.46520 0.46755 0.47462 0.47759 0.49581 RFO step: Lambda=-1.19672444D-07. 1 2 0.00122243 0.00000080 0.00000120 0.00000115 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 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 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 2.81065 2.67500 2.77901 2.77982 2.80006 2.67234 2.83455 2.81996 2.81344 2.92925 2.91401 2.11423 2.89762 2.09409 2.90508 2.11410 2.08750 2.90675 2.08417 2.11435 2.07816 2.09068 2.08464 2.08807 2.08440 2.10075 2.08353 2.08370 2.10113 2.69033 2.66388 2.66420 2.66786 2.06878 2.66756 2.06858 2.67685 2.06905 2.06910 1.97872 1.90740 1.97033 1.95866 2.01686 1.89635 1.88927 1.98478 1.92670 1.93793 1.84854 1.87202 1.85692 1.90676 1.87238 2.01167 1.92835 1.88313 1.92586 1.93372 1.92215 1.90501 1.89689 1.87921 1.91372 1.91891 1.95049 1.89220 1.90081 1.88659 1.91261 1.85154 1.89703 1.93263 1.93919 1.92845 1.89418 1.95828 1.94628 1.89229 1.88130 1.88931 1.94180 1.91618 1.84229 1.91109 1.93772 1.91377 1.94749 1.84180 1.91514 1.93629 1.90739 1.91486 2.12943 2.05930 2.09444 2.13046 2.06002 2.09271 2.09337 2.06782 2.12195 2.09400 2.06623 2.12290 2.09551 2.08812 2.09953 2.09598 2.08808 2.09910 -2.98568 -0.80363 1.23336 0.25181 -2.88475 0.99533 -1.12299 3.09882 -1.00716 -3.11178 1.10955 -0.83807 -2.92512 1.28412 0.28217 -2.86115 1.33859 -2.78221 -0.67732 -2.75709 -0.59470 1.51018 -3.00800 1.16336 -0.91383 1.02311 -1.08872 3.11727 3.03999 0.96124 -1.13378 -1.02400 -3.10276 1.08541 -2.95410 1.21284 -0.92721 1.13884 -0.97741 -3.11746 -0.88776 -3.00401 1.13913 -2.98412 -0.89351 1.22934 -0.84835 1.24227 -2.91807 1.16372 -3.02885 -0.90600 1.11735 -3.12928 -0.97930 -3.07682 -1.04027 1.10971 -0.91282 1.12374 -3.00947 -1.02310 1.09818 -3.06939 1.10576 -3.05614 -0.94053 -3.13243 -1.01114 1.10447 1.03760 3.08597 -1.08360 3.13273 -1.10208 1.01153 -1.10160 0.94677 3.06038 0.03116 -3.10867 -3.11556 0.02780 3.12091 -0.01030 -0.01576 3.13622 3.12661 -0.00407 -0.01668 3.13583 -0.00727 -3.14105 3.12361 -0.01017 -0.00633 -3.13964 3.12398 -0.00933 0.01841 -3.13151 -3.13104 0.00222 0.00002 -0.00005 0.00003 0.00006 0.00003 0.00006 -0.00003 -0.00004 -0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00003 0.00007 0.00009 0.00006 0.00010 0.00012 0.00010 0.00002 0.00008 -0.00003 0.00003 -0.00011 -0.00009 -0.00006 -0.00004 0.00010 0.00004 0.00005 -0.00002 0.00003 0.00006 0.00001 0.00004 -0.00009 -0.00002 -0.00002 0.00005 0.00005 -0.00002 0.00001 -0.00005 0.00012 -0.00004 0.00015 0.00025 0.00007 0.00027 -0.00002 -0.00019 -0.00002 0.00009 -0.00007 -0.00006 -0.00015 -0.00009 -0.00006 -0.00008 -0.00001 -0.00010 -0.00002 -0.00011 -0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00009 -0.00004 -0.00002 -0.00012 -0.00018 0.00006 -0.00003 -0.00002 -0.00004 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00015 -0.00018 -0.00045 -0.00016 -0.00014 -0.00024 -0.00001 -0.00011 0.00007 -0.00013 0.00021 0.00001 0.00000 0.00013 -0.00024 0.00006 0.00007 -0.00003 0.00002 0.00000 0.00024 0.00008 -0.00030 -0.00005 0.00006 0.00002 -0.00012 0.00002 0.00001 0.00001 -0.00013 0.00015 -0.00009 -0.00008 0.00015 0.00000 0.00003 0.00000 0.00005 -0.00003 -0.00007 0.00001 0.00005 -0.00007 -0.00009 0.00005 0.00001 0.00004 -0.00005 -0.00007 -0.00012 0.00010 0.00015 -0.00001 0.00023 -0.00016 -0.00007 -0.00013 0.00000 0.00012 -0.00002 0.00007 -0.00006 -0.00005 0.00007 -0.00002 0.00005 -0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00127 0.00141 0.00131 -0.00149 -0.00143 -0.00010 -0.00015 -0.00011 0.00011 0.00007 0.00018 -0.00161 -0.00153 -0.00156 0.00163 0.00151 0.00056 0.00031 0.00029 -0.00003 -0.00028 -0.00030 -0.00024 -0.00036 -0.00045 0.00026 0.00014 0.00005 0.00020 0.00013 0.00018 -0.00034 -0.00041 -0.00036 -0.00034 -0.00053 -0.00059 -0.00010 -0.00029 -0.00035 -0.00016 -0.00035 -0.00041 0.00049 0.00048 0.00053 0.00029 0.00028 0.00033 0.00047 0.00046 0.00051 0.00018 0.00024 0.00028 0.00031 0.00037 0.00040 0.00041 0.00047 0.00051 -0.00022 -0.00025 -0.00015 -0.00015 -0.00018 -0.00008 -0.00034 -0.00036 -0.00027 0.00024 0.00018 0.00033 0.00032 0.00026 0.00041 0.00034 0.00028 0.00043 -0.00010 0.00002 -0.00016 -0.00005 -0.00010 -0.00005 -0.00004 0.00001 0.00021 0.00016 0.00010 0.00005 0.00008 0.00007 0.00003 0.00002 -0.00007 -0.00003 -0.00001 0.00002 -0.00002 -0.00006 -0.00002 -0.00006 2.81077 2.67496 2.77916 2.78008 2.80014 2.67261 2.83453 2.81978 2.81342 2.92934 2.91395 2.11417 2.89747 2.09400 2.90502 2.11402 2.08749 2.90665 2.08415 2.11424 2.07813 2.09063 2.08461 2.08804 2.08436 2.10066 2.08349 2.08368 2.10101 2.69016 2.66394 2.66417 2.66784 2.06874 2.66756 2.06854 2.67680 2.06904 2.06908 1.97886 1.90722 1.96989 1.95850 2.01672 1.89612 1.88926 1.98467 1.92676 1.93780 1.84875 1.87203 1.85692 1.90689 1.87214 2.01173 1.92842 1.88311 1.92588 1.93372 1.92239 1.90509 1.89659 1.87916 1.91377 1.91893 1.95037 1.89222 1.90082 1.88660 1.91247 1.85169 1.89694 1.93255 1.93933 1.92845 1.89421 1.95828 1.94633 1.89226 1.88123 1.88932 1.94185 1.91610 1.84220 1.91113 1.93773 1.91381 1.94744 1.84173 1.91502 1.93638 1.90754 1.91485 2.12966 2.05914 2.09438 2.13033 2.06002 2.09283 2.09335 2.06789 2.12190 2.09395 2.06631 2.12287 2.09556 2.08810 2.09950 2.09594 2.08812 2.09910 -2.98441 -0.80223 1.23467 0.25032 -2.88618 0.99523 -1.12313 3.09871 -1.00705 -3.11171 1.10972 -0.83968 -2.92665 1.28255 0.28380 -2.85964 1.33916 -2.78190 -0.67704 -2.75711 -0.59499 1.50988 -3.00824 1.16300 -0.91428 1.02337 -1.08858 3.11732 3.04019 0.96137 -1.13360 -1.02434 -3.10316 1.08505 -2.95444 1.21230 -0.92780 1.13874 -0.97771 -3.11781 -0.88792 -3.00437 1.13871 -2.98363 -0.89303 1.22986 -0.84806 1.24255 -2.91774 1.16419 -3.02838 -0.90549 1.11753 -3.12904 -0.97903 -3.07652 -1.03990 1.11011 -0.91241 1.12421 -3.00896 -1.02332 1.09794 -3.06955 1.10561 -3.05632 -0.94061 -3.13276 -1.01150 1.10420 1.03784 3.08615 -1.08327 3.13305 -1.10183 1.01193 -1.10126 0.94705 3.06081 0.03106 -3.10865 -3.11572 0.02775 3.12081 -0.01035 -0.01580 3.13623 3.12682 -0.00391 -0.01658 3.13588 -0.00719 -3.14098 3.12364 -0.01015 -0.00639 -3.13967 3.12397 -0.00931 0.01839 -3.13157 -3.13106 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.004840 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.440798e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 6 13 11 12 9 14 5 7 8 6 10 19 9 20 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 14 15 16 17 34 18 35 18 36 37 1.4873 1.4156 1.4706 1.471 1.4817 1.4141 1.5 1.4923 1.4888 1.5501 1.542 1.1188 1.5334 1.1081 1.5373 1.1187 1.1047 1.5382 1.1029 1.1189 1.0997 1.1063 1.1031 1.105 1.103 1.1117 1.1026 1.1026 1.1119 1.4237 1.4097 1.4098 1.4118 1.0947 1.4116 1.0946 1.4165 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 11 9 5 5 7 4 4 4 6 6 10 1 1 1 5 5 9 4 4 4 11 11 21 4 4 4 12 12 23 3 3 3 6 6 25 5 5 5 27 27 28 2 2 2 7 7 30 2 2 2 8 8 32 1 1 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 12 14 7 8 8 6 10 19 10 19 19 5 9 20 9 20 20 11 21 22 21 22 22 12 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 37 37 113.3722 109.2858 112.8917 112.2232 115.5576 108.6531 108.2473 113.7196 110.3915 111.0349 105.9136 107.2589 106.3937 109.2495 107.2798 115.2603 110.4862 107.8956 110.3436 110.7939 110.1312 109.1488 108.6839 107.6709 109.6479 109.9454 111.7547 108.4151 108.9082 108.0939 109.5842 106.0853 108.6918 110.7316 111.1072 110.4921 108.5287 112.2011 111.5138 108.4203 107.7903 108.2494 111.2568 109.7888 105.5555 109.4971 111.023 109.651 111.5828 105.5275 109.7295 110.9411 109.2855 109.7133 122.0075 117.9892 120.0027 122.0663 118.0304 119.9032 119.9411 118.4772 121.5789 119.9774 118.3865 121.633 120.064 119.6403 120.2942 120.0907 119.6382 120.2693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 12 12 12 11 11 11 14 14 14 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 10 10 10 19 19 19 4 4 4 6 6 6 19 19 19 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 15 15 1 1 14 14 3 3 13 13 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 13 13 11 11 11 12 12 12 9 9 9 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 9 20 14 15 7 30 31 8 32 33 6 25 26 13 16 6 10 19 6 10 19 11 21 22 11 21 22 12 23 24 12 23 24 1 9 20 1 9 20 1 9 20 27 28 29 27 28 29 27 28 29 3 25 26 3 25 26 3 25 26 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 3 16 3 16 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 -171.0669 -46.0447 70.6665 14.4278 -165.2839 57.028 -64.3424 177.5492 -57.7062 -178.2917 63.5723 -48.018 -167.5972 73.5745 16.1671 -163.932 76.6957 -159.409 -38.8078 -157.9694 -34.0741 86.5271 -172.3456 66.6556 -52.3587 58.6196 -62.3791 178.6066 174.1788 55.0749 -64.961 -58.6709 -177.7748 62.1893 -169.2574 69.4904 -53.1252 65.2505 -56.0017 -178.6173 -50.8651 -172.1173 65.2671 -170.9777 -51.1941 70.4359 -48.6068 71.1768 -167.1932 66.6762 -173.5402 -51.9102 64.0193 -179.2947 -56.1099 -176.2891 -59.603 63.5817 -52.3007 64.3853 -172.4299 -58.6194 62.9212 -175.8632 63.3555 -175.1039 -53.8883 -179.4747 -57.9342 63.2815 59.4502 176.8132 -62.0859 179.4922 -63.1447 57.9561 -63.1171 54.246 175.3469 1.7855 -178.1135 -178.5084 1.5926 178.8149 -0.5901 -0.9029 179.6921 179.1414 -0.2329 -0.9555 179.6701 -0.4163 -179.9688 178.9698 -0.5827 -0.3625 -179.8884 178.991 -0.5348 1.0549 -179.4222 -179.3955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.363790 0.000000 2.881776 6.565373 0.000000 3.676343 2.846262 4.218248 0.000000 2.387867 4.196762 3.771537 1.461354 0.000000 1.434295 5.086321 2.423704 2.437561 1.521605 0.000000 4.137825 2.425971 4.439341 1.469417 2.412385 2.847377 0.000000 4.800159 2.426221 5.627534 1.469529 2.412490 3.754554 2.407983 0.000000 2.418771 5.491887 1.431106 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1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564538 0.000000 2.924956 6.822708 0.000000 3.743090 2.922869 4.391690 0.000000 2.432355 4.359201 3.881246 1.499979 0.000000 1.487334 5.256739 2.463701 2.471599 1.550094 0.000000 4.301669 2.482978 4.966609 1.492261 2.483937 3.104950 0.000000 4.948763 2.488890 5.677546 1.488807 2.528507 3.813336 2.421682 0.000000 2.463147 5.732077 1.481730 3.117515 2.604326 1.533354 3.995190 4.294135 0.000000 2.958934 5.217712 4.441722 2.547284 1.542029 2.548837 3.841891 2.878823 3.060810 0.000000 5.702522 1.470589 5.806502 2.487004 3.834316 4.374182 1.537301 2.866071 4.916224 5.025313 0.000000 6.194599 1.471020 6.409651 2.474386 3.856053 4.889816 2.852082 1.538188 5.149408 4.334007 2.399061 0.000000 1.415551 7.648930 2.482799 4.888832 3.728224 2.426186 5.362745 6.176782 2.774492 4.187739 6.651300 7.310745 0.000000 2.483326 7.752111 1.414140 5.141511 4.282814 2.783425 5.627692 6.473502 2.413603 4.787800 6.686636 7.397742 1.423664 0.000000 2.421546 8.867410 3.760565 6.119821 4.852997 3.716808 6.501823 7.368236 4.172202 5.200738 7.858447 8.576975 1.409664 2.453777 0.000000 3.760702 9.036386 2.421003 6.515635 5.690829 4.182574 6.922780 7.858622 3.703432 6.152989 7.906712 8.722025 2.452691 1.409832 2.831609 0.000000 3.719874 10.012364 4.239790 7.313303 6.131593 4.854147 7.654163 8.610673 5.026401 6.476452 8.923495 9.742849 2.442710 2.826265 1.411772 2.450361 0.000000 4.239839 10.084913 3.719201 7.481039 6.481437 5.039052 7.833222 8.824421 4.839929 6.883304 8.941042 9.805916 2.825000 2.443163 2.450171 1.411610 1.416530 0.000000 2.537470 4.638934 4.609127 2.161279 1.118803 2.146050 2.602576 3.024014 3.513196 2.157147 4.101332 4.374403 3.920712 4.748662 4.812824 6.115543 6.167550 6.718762 0.000000 2.102211 5.066664 2.622943 2.669965 2.198436 1.108145 2.745737 4.146936 2.150213 3.513326 3.942916 5.003891 2.748236 2.948699 3.957159 4.223156 4.983018 5.087598 2.517782 0.000000 4.612257 2.763553 5.805036 2.159567 2.811857 3.680593 1.118732 2.704019 4.811038 4.079173 2.177875 3.275756 5.789102 6.281951 6.775898 7.588459 8.006916 8.359939 2.491732 3.371503 0.000000 3.863018 3.423312 4.376214 2.140514 2.682761 2.735759 1.104658 3.392166 3.686400 4.197304 2.161384 3.848779 4.732547 4.934876 5.836415 6.146662 6.896440 7.025491 2.751068 2.025544 1.795019 0.000000 5.045705 3.423809 5.690080 2.133818 2.758720 4.010355 3.389653 1.102896 4.231561 2.510880 3.857532 2.157365 6.236785 6.502974 7.429355 7.875023 8.653928 8.849777 3.431445 4.586030 3.723224 4.244986 0.000000 5.256500 2.764930 6.455826 2.168683 2.868163 4.329180 2.715888 1.118864 5.081776 3.165598 3.288800 2.175611 6.590260 7.088330 7.654233 8.492581 8.971250 9.340280 2.960587 4.635823 2.515711 3.735313 1.798536 0.000000 3.426407 5.058134 2.075536 2.819845 2.870823 2.180454 3.683571 3.891849 1.099714 3.418118 4.294747 4.460694 3.818103 3.310880 5.225886 4.487344 6.037694 5.732939 3.885926 2.520706 4.652151 3.501523 3.869430 4.833175 0.000000 2.699511 6.316067 2.114290 3.617340 2.909961 2.190196 4.744836 4.535545 1.106338 2.771488 5.695289 5.513567 3.006246 2.778153 4.279244 3.974104 5.130733 5.009600 3.845820 3.081938 5.472759 4.596475 4.207623 5.296528 1.812514 0.000000 2.506955 6.246705 4.380372 3.470878 2.162388 2.680200 4.632486 3.962245 3.207362 1.103146 5.932824 5.424860 3.634171 4.421313 4.454955 5.707980 5.729883 6.264020 2.509811 3.723023 4.812325 4.797065 3.600987 4.160197 3.862786 2.743612 0.000000 3.541597 5.296484 4.284118 2.782124 2.210528 2.917983 4.238982 2.962497 2.857435 1.104958 5.186973 4.209790 4.557447 4.864561 5.682796 6.179812 6.837858 7.053089 3.100202 3.904484 4.686956 4.624033 2.296539 3.537927 3.019100 2.359658 1.791143 0.000000 3.854813 5.164219 5.531360 2.914993 2.200458 3.508035 4.119828 2.741209 4.133407 1.103017 5.235205 4.242398 5.157272 5.857155 6.059805 7.222582 7.385330 7.892983 2.456272 4.363462 4.121192 4.680397 2.318365 2.693734 4.381805 3.847506 1.782448 1.789110 0.000000 5.783074 2.122589 5.324555 2.758955 4.103207 4.353087 2.177126 3.290971 4.562786 5.244373 1.111671 2.684441 6.563357 6.363616 7.849919 7.504923 8.803572 8.648182 4.600447 3.906001 3.098212 2.479196 4.092360 3.989931 3.772306 5.385810 6.133263 5.210282 5.623064 0.000000 6.344892 2.061043 6.510926 3.449609 4.661615 5.109698 2.189757 3.844105 5.767404 5.951663 1.102557 3.327906 7.242810 7.303855 8.367686 8.457781 9.397219 9.432618 4.737859 4.502065 2.486591 2.532754 4.885282 4.066160 5.199862 6.622107 6.803197 6.209385 6.128776 1.809920 0.000000 7.097598 2.061107 7.418174 3.439297 4.699390 5.860694 3.836110 2.189575 6.108084 4.941394 3.327846 1.102649 8.265182 8.399379 9.505838 9.736505 10.705830 10.808340 5.148238 6.047836 4.061918 4.880783 2.526548 2.484639 5.433901 6.355849 6.041419 4.783473 4.640674 3.671268 4.109557 0.000000 6.272768 2.122364 5.986121 2.734678 4.111858 4.875452 3.264210 2.175313 4.808810 4.549328 2.677218 1.111868 7.240742 7.119618 8.581097 8.376139 9.648841 9.557520 4.842782 4.996471 3.967234 4.070447 2.471992 3.095147 3.953991 5.173545 5.613349 4.188038 4.667001 2.480509 3.669313 1.810850 0.000000 2.611893 9.012881 4.636919 6.281484 4.914671 4.059063 6.633263 7.434820 4.788717 5.186704 8.080650 8.740261 2.158073 3.436149 1.094749 3.926064 2.193236 3.452616 4.656283 4.346096 6.730405 6.048559 7.513235 7.563789 5.841710 4.837771 4.361215 5.834330 5.894573 8.217015 8.558320 9.612077 8.876384 0.000000 4.636405 9.308786 2.610439 6.952475 6.309652 4.796332 7.353961 8.276940 4.045476 6.783563 8.168485 8.991705 3.434677 2.157142 3.925945 1.094645 3.452982 2.193569 6.850925 4.773604 8.127916 6.576753 8.276357 9.011678 4.625243 4.345471 6.444624 6.664758 7.878335 7.628803 8.720441 10.012896 8.522251 5.020193 0.000000 4.592635 10.959327 5.334591 8.261399 7.023868 5.829080 8.562765 9.534558 6.089128 7.319160 9.872807 10.713521 3.432398 3.921142 2.172739 3.443656 1.094894 2.184050 6.951473 5.948629 8.829902 7.801844 9.580228 9.822025 7.114416 6.148062 6.498454 7.742938 8.162901 9.805969 10.304506 11.660263 10.668386 2.526635 4.363677 0.000000 5.334656 11.076850 4.591976 8.524486 7.562343 6.101954 8.845892 9.876374 5.814409 7.953047 9.900621 10.815490 3.919908 3.432757 3.443431 2.172594 2.183806 1.094922 7.807859 6.103786 9.393707 8.003596 9.893881 10.416312 6.650923 5.968347 7.323909 8.079884 8.969080 9.556376 10.361304 11.827493 10.521207 4.363123 2.527280 2.520752 0.000000 1.1423744 0.1840292 0.1764250 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= 212 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9533 LenP2D= 30958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.94D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.908399338063 -823.985904094428 -0.077504756365 -824.145167725776 -0.159263631348 -824.159789361617 -0.014621635841 -824.176297807687 -0.016508446070 -824.177062066335 -0.000764258648 -824.177090050482 -0.000027984147 -824.177096541368 -0.000006490886 -824.177205393978 -0.000108852610 -824.177205844997 -0.000000451018 -824.177205966628 -0.000000121632 -824.177206205821 -0.000000239193 -824.177206226464 -0.000000020643 -824.177206227153 -0.000000000689 -824.177206227211 -0.000000000058 -824.177206227193 0.000000000018 -824.177206227 16 8.215515844269e+02 -4.673322863136e+03 1.652340872016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81640017e-01 3.81452969e-01 -1.90866019e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007251333 0.027915128 0.004135054 -0.028694403 -0.005700917 0.017704165 -0.003316796 -0.026605473 -0.006481134 0.002360776 -0.005461782 -0.005389242 0.005905713 0.008707025 -0.010192756 -0.011812825 -0.003340457 -0.005730627 -0.009374706 -0.014796673 -0.005550946 -0.010252388 -0.007627038 -0.011568952 -0.015846095 -0.003671697 -0.008619395 0.003837572 0.011778035 -0.005452539 0.007005714 -0.004743742 0.007678617 -0.001507074 0.011376921 -0.004036538 0.017724625 0.009854271 0.005381857 0.018026536 -0.010030453 0.000616065 0.006930122 0.005879342 0.004946026 0.008844317 -0.005680366 -0.001723184 0.007713401 0.007871698 0.004999896 0.008956056 -0.007817150 -0.001908460 0.000357799 0.004805660 0.013326079 -0.004581179 -0.009214313 0.001823358 -0.001278005 0.004102476 0.012580271 0.009004517 -0.000019104 -0.001450815 0.005657709 0.003723364 -0.003633269 -0.003887613 0.007971929 0.010353582 -0.004915046 -0.000698184 0.001304876 -0.002162427 0.009314590 -0.001907787 0.006132128 -0.000242539 0.003117962 -0.002422424 -0.004107630 -0.003808495 -0.004077890 0.002814602 0.000624382 0.005772791 -0.003856730 -0.009179269 -0.003185582 -0.002129943 0.005260131 -0.005761876 0.002084746 0.002474877 0.004946299 -0.002697863 -0.009947061 -0.004702506 0.004416160 0.001903811 -0.003789434 -0.004368135 -0.003444731 0.004532720 0.003403959 0.002449310 0.005110809 -0.003209718 -0.000655118 0.028694403 0.008283116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.196682548801 -824.196849898042 -0.000167349241 -824.196849669649 0.000000228392 -824.196815881787 0.000033787863 -824.196816003948 -0.000000122162 -824.196816439219 -0.000000435271 -824.196816556077 -0.000000116858 -824.196816569329 -0.000000013252 -824.196816569583 -0.000000000254 -824.196816569624 -0.000000000041 -824.196816569601 0.000000000023 -824.196816570 11 8.201798950435e+02 -4.608956588171e+03 1.621144336848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.794718 -18.792744 -18.762212 -14.005767 -9.967582 -9.962130 -9.961107 -9.956295 -9.947217 -9.944039 -9.943592 -9.929400 -9.928538 -9.904376 -9.903541 -9.902341 -9.902034 -9.895730 -0.986840 -0.952707 -0.936874 -0.849857 -0.777193 -0.729608 -0.705103 -0.685435 -0.674917 -0.644814 -0.628947 -0.608265 -0.586320 -0.556475 -0.544247 -0.514887 -0.502369 -0.491411 -0.470971 -0.450510 -0.444721 -0.425891 -0.421941 -0.419458 -0.412766 -0.407087 -0.392409 -0.385983 -0.382308 -0.377331 -0.371057 -0.359431 -0.353265 -0.339296 -0.333580 -0.331021 -0.327674 -0.321054 -0.319407 -0.314174 -0.305462 -0.283732 -0.273032 -0.261092 -0.259705 -0.208131 -0.206455 -0.184494 -0.180270 -0.033219 -0.022209 0.021828 0.049114 0.062324 0.073235 0.080101 0.083456 0.098533 0.101423 0.105766 0.110365 0.117290 0.122522 0.125082 0.136151 0.140037 0.141521 0.143644 0.145041 0.149621 0.160163 0.160841 0.161928 0.165602 0.173315 0.181603 0.182476 0.192847 0.194772 0.202631 0.207432 0.215396 0.220998 0.231717 0.237639 0.241970 0.248257 0.261139 0.263408 0.274795 0.279119 0.288130 0.295801 0.302484 0.318148 0.319735 0.329308 0.333728 0.338852 0.345153 0.357432 0.359005 0.362212 0.365582 0.369761 0.378080 0.380062 0.388458 0.395380 0.403401 0.408489 0.410030 0.416072 0.425669 0.428877 0.440050 0.451276 0.454892 0.462621 0.469440 0.487721 0.495302 0.500680 0.529987 0.536883 0.558260 0.588499 0.613672 0.621529 0.629700 0.635165 0.659155 0.670205 0.700407 0.704648 0.768830 0.778573 0.829774 0.842921 0.869330 0.870588 0.881314 0.885844 0.905872 0.911478 0.916341 0.925257 0.942812 0.948750 0.966911 0.974637 0.986642 1.003352 1.023077 1.031776 1.045119 1.056670 1.064340 1.099543 1.102710 1.107911 1.117918 1.126784 1.131121 1.143684 1.158685 1.172866 1.188691 1.203696 1.216686 1.248999 1.263551 1.271939 1.313085 1.368079 1.400469 1.470930 1.504036 1.587610 1.707888 1.786625 1.811766 22.292735 22.451255 22.501898 22.535381 22.550424 22.566806 22.582620 22.610883 22.626132 22.631788 22.644872 22.665510 22.670182 22.772955 31.537858 41.520584 41.560305 41.574704 29.116182 29.116425 29.118228 22.049529 15.957734 15.955667 15.955375 15.957266 15.958884 15.958407 15.958304 15.957037 15.957390 15.954583 15.954580 15.956176 15.956529 15.955824 2.356592 2.667479 2.389380 1.799416 1.554413 1.596647 1.486519 1.645850 1.660562 1.793083 1.588980 1.640148 1.613087 1.508728 1.598877 1.425462 1.328502 1.508393 1.301878 1.331148 1.260130 1.351393 1.265971 1.195855 1.380107 1.295655 1.380541 1.375201 1.326768 1.364315 1.226087 1.283378 1.378478 1.423293 1.305350 1.405962 2.048693 1.308379 1.392956 1.449701 1.561353 1.681897 1.461081 2.024214 2.027895 2.062779 1.684942 1.860945 1.717364 1.454487 1.664800 2.258493 1.954739 1.705264 1.242470 1.384860 1.286150 1.498534 1.442917 1.636136 1.532992 1.353680 1.364523 1.468890 1.355485 1.220127 1.301175 1.387326 1.426943 1.440707 1.457518 1.410997 1.428510 1.775598 1.394503 1.539773 1.732318 1.654900 1.422318 1.646642 1.575545 1.607483 1.401087 1.475135 1.295748 1.536181 1.273497 1.686324 1.519524 1.345657 1.500900 1.435256 1.576949 1.857263 2.005926 1.606620 1.769632 1.789344 1.576376 1.675197 2.038506 1.757748 1.784400 1.762336 1.598877 1.899268 2.042923 2.158141 1.844948 2.016304 2.109933 1.858851 1.703274 2.256299 2.006566 1.936227 2.074146 1.923573 2.031773 2.200901 1.700030 2.033705 1.871454 2.039412 1.919022 1.999804 2.096094 2.375728 3.127810 1.876562 2.023132 1.860941 2.150517 3.035987 2.371867 2.622231 2.560764 2.741873 2.828439 2.721331 2.857154 2.766615 2.808522 2.837489 2.899749 2.896907 2.949051 2.861346 2.884520 2.875893 2.875770 2.894338 2.857441 2.934927 2.862925 2.935504 2.757166 2.769658 2.673642 2.685337 2.803527 2.794878 2.691688 2.658416 2.721176 2.882625 2.732700 2.618984 2.726002 2.746460 2.947751 2.786847 2.674433 2.847429 3.036466 3.168861 2.958355 3.110489 3.732249 5.177061 5.422285 5.451848 57.406403 57.407277 57.410741 57.409621 57.412102 57.399557 57.394613 57.384811 57.394985 57.393520 57.386648 57.391664 57.392705 57.382341 80.071566 105.847421 105.841887 105.839710 8.201798950435D+02 PT3651.700S 2017-05-16T14:07:07.000+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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.261627 -0.219366 -0.227530 -0.100584 -0.036188 -0.138786 -0.365939 -0.345766 -0.399974 -0.822156 -0.353309 -0.349278 0.224745 0.244628 -0.390172 -0.397079 -0.232174 -0.228315 0.229294 0.282192 0.211172 0.218175 0.229457 0.199663 0.261672 0.240563 0.265384 0.230579 0.228223 0.194127 0.221246 0.219917 0.194821 0.254439 0.253889 0.232008 0.232047 0.00000 -9.96213 -9.96111 -9.95630 -9.94722 -9.94404 -9.94359 -9.92940 -9.92854 -9.90438 -9.90354 -9.90234 -9.90203 -9.89573 -0.98684 -0.95271 -0.93687 -0.84986 -0.77719 -0.72961 -0.70510 -0.68543 -0.67492 -0.64481 -0.62895 -0.60827 -0.58632 -0.55648 -0.54425 -0.51489 -0.50237 -0.49141 -0.47097 -0.45051 -0.44472 -0.42589 -0.42194 -0.41946 -0.41277 -0.40709 -0.39241 -0.38598 -0.38231 -0.37733 -0.37106 -0.35943 -0.35327 -0.33930 -0.33358 -0.33102 -0.32767 -0.32105 -0.31941 -0.31417 -0.30546 -0.28373 -0.27303 -0.26109 -0.25970 -0.20813 -0.20645 -0.18449 -0.18027 -0.03322 -0.02221 0.02183 0.04911 0.06232 0.07323 0.08010 0.08346 0.09853 0.10142 0.10577 0.11036 0.11729 0.12252 0.12508 0.13615 0.14004 0.14152 0.14364 0.14504 0.14962 0.16016 0.16084 0.16193 0.16560 0.17331 0.18160 0.18248 0.19285 0.19477 0.20263 0.20743 0.21540 0.22100 0.23172 0.23764 0.24197 0.24826 0.26114 0.26341 0.27479 0.27912 0.28813 0.29580 0.30248 0.31815 0.31973 0.32931 0.33373 0.33885 0.34515 0.35743 0.35901 0.36221 0.36558 0.36976 0.37808 0.38006 0.38846 0.39538 0.40340 0.40849 0.41003 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85931 0.94388 0.92820 0.95631 1.16573 1.29727 0.17717 0.37647 0.45913 1.13242 0.85935 0.95025 0.90095 1.09561 1.20573 1.10030 0.33883 0.36949 0.28874 1.13237 0.85931 0.94816 0.91078 1.00014 1.15993 1.25687 0.20011 0.36921 0.42353 1.15942 0.83087 0.82666 0.78376 0.90475 1.04081 1.05593 0.09026 0.22959 0.21837 1.17438 0.81402 0.72896 0.59836 0.80319 0.84886 0.92939 0.01771 -0.00260 0.10976 1.17446 0.81391 0.74587 0.56727 0.77632 0.86435 0.90266 0.02409 0.08166 0.12252 1.17432 0.81416 0.73346 0.61547 0.91978 0.89086 0.82780 0.12621 0.12548 0.11980 1.17432 0.81420 0.73356 0.61439 0.82001 0.88523 0.93378 0.04251 0.12740 0.19691 1.17437 0.81412 0.74503 0.63188 0.80334 0.87729 0.91841 0.11155 0.18993 0.09712 1.17420 0.81429 0.72023 0.73272 0.93997 0.89077 0.89228 0.26198 0.19544 0.18074 1.17440 0.81415 0.74391 0.61546 0.77184 0.87585 0.94020 0.07617 0.12624 0.18527 1.17441 0.81413 0.74310 0.62100 0.93270 0.86948 0.78486 0.16206 0.12064 0.10248 1.17437 0.81401 0.76890 0.27010 0.80590 0.87533 0.87636 -0.05731 0.10830 0.12410 1.17437 0.81401 0.76835 0.27231 0.84719 0.87784 0.83333 -0.07854 0.10257 0.14080 1.17435 0.81410 0.74883 0.55814 0.90342 0.88989 0.83445 0.03543 0.19847 0.21826 1.17435 0.81410 0.74885 0.56283 0.89500 0.88997 0.84306 0.04914 0.19890 0.20346 1.17440 0.81418 0.75284 0.52526 0.91728 0.86594 0.82606 0.09302 0.07705 0.18233 1.17440 0.81418 0.75301 0.52384 0.92399 0.86647 0.81844 0.12534 0.08019 0.14609 0.51254 0.27128 0.51739 0.23431 0.50913 0.29073 0.51661 0.27504 0.51626 0.25602 0.51010 0.29446 0.51069 0.23659 0.51316 0.25524 0.50652 0.23064 0.51122 0.27152 0.51235 0.25698 0.51183 0.29583 0.51552 0.26744 0.51562 0.26827 0.51169 0.29839 0.51178 0.24058 0.51153 0.23991 0.51575 0.25639 0.51575 0.25613 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.295840 -0.241666 -0.260412 -0.140414 -0.022045 -0.073102 -0.347333 -0.342311 -0.363036 -0.802615 -0.323500 -0.324863 0.239925 0.247759 -0.375346 -0.379664 -0.228357 -0.225962 0.216175 0.248301 0.200139 0.208347 0.227719 0.195439 0.252720 0.231600 0.262842 0.217269 0.230667 0.192336 0.217032 0.216101 0.189920 0.247630 0.248564 0.227856 0.228126 0.00000 -1.61416037e-01 4.99430421e-01 -1.44797704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4103 1.2694 -0.3680 1.3839 -115.2394 -106.5177 -105.6550 -5.1480 6.0091 -1.3160 -6.1021 2.6197 3.4824 -5.1480 6.0091 -1.3160 167.8966 -3.4741 9.3672 3.2680 24.6359 -17.7762 -6.5066 0.1899 6.9281 14.7285 -7127.3462 -871.1931 -564.2915 -245.0217 282.2714 14.8823 5.6618 17.8698 -5.6564 -1255.0252 -1228.3020 -230.1493 52.3402 -1.4891 29.2382 0 -824.1968166 5.426E-9 3.521E-5 -4.5367362,1.9476811,2.5890551,-3.8274107,4.4676179,-0.9784483 C01 [X(C14H19N1O3)] -0.161416 0.4994304 -0.1447977 @ 0.000068814 -0.000015927 0.000061301 -0.000058201 -0.000026306 0.000043991 -0.000029209 -0.000075520 0.000000246 0.000012197 -0.000022018 -0.000020299 -0.000020171 0.000013784 0.000073176 -0.000027663 -0.000059389 -0.000081939 0.000000252 0.000063986 -0.000021267 -0.000023327 0.000012658 0.000041603 -0.000023498 0.000062353 0.000020601 -0.000009642 -0.000042537 0.000030444 0.000077904 -0.000033291 -0.000013919 0.000063492 0.000055055 -0.000096438 -0.000083628 -0.000076804 -0.000078886 0.000064124 0.000124998 0.000069634 0.000010744 0.000020343 0.000017669 -0.000014527 -0.000006753 -0.000025539 -0.000014777 -0.000008002 -0.000001625 0.000008543 -0.000000924 0.000004056 -0.000012420 -0.000002192 -0.000024803 0.000025020 0.000026772 -0.000013532 0.000008000 -0.000025760 -0.000028324 -0.000032873 -0.000019379 0.000006925 -0.000002299 0.000006498 0.000010502 0.000020136 -0.000033871 -0.000013386 -0.000003154 0.000027313 -0.000007922 0.000011735 -0.000013509 0.000006789 -0.000011540 0.000007839 0.000002319 0.000005460 0.000018760 0.000012063 0.000014213 0.000002697 0.000008786 -0.000020439 0.000019495 0.000007401 -0.000001284 -0.000005881 -0.000023716 0.000004494 -0.000007190 -0.000002619 -0.000023632 0.000021192 0.000027556 0.000016196 -0.000018687 0.000004044 0.000011811 0.000016375 0.000001626 -0.000004547 -0.000012859 0.000004588 -0.000006304 0.000006681 -0.000001106 230.15469999999988 AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000050645 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20564.inp" -scrdir="/scratch/" chk=000050645-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 000050645 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000036 0.030504 0.012843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.4355080134 218 508 218 67 67 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 37 37 37 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 0 230.15469999999988 AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564539 0.000000 2.924956 6.822708 0.000000 3.743091 2.922869 4.391690 0.000000 2.432355 4.359201 3.881246 1.499979 0.000000 1.487335 5.256739 2.463701 2.471600 1.550094 0.000000 4.301670 2.482977 4.966609 1.492261 2.483937 3.104950 0.000000 4.948763 2.488891 5.677546 1.488806 2.528507 3.813335 2.421682 0.000000 2.463147 5.732078 1.481730 3.117516 2.604326 1.533354 3.995191 4.294135 0.000000 2.958934 5.217712 4.441722 2.547284 1.542029 2.548837 3.841891 2.878823 3.060810 0.000000 5.702523 1.470588 5.806502 2.487004 3.834316 4.374183 1.537301 2.866072 4.916225 5.025314 0.000000 6.194599 1.471020 6.409651 2.474386 3.856054 4.889816 2.852081 1.538188 5.149409 4.334007 2.399061 0.000000 1.415551 7.648930 2.482799 4.888833 3.728224 2.426187 5.362745 6.176782 2.774492 4.187739 6.651301 7.310746 0.000000 2.483326 7.752111 1.414140 5.141511 4.282814 2.783425 5.627693 6.473502 2.413603 4.787800 6.686637 7.397742 1.423664 0.000000 2.421546 8.867410 3.760565 6.119821 4.852997 3.716808 6.501823 7.368235 4.172203 5.200737 7.858447 8.576975 1.409664 2.453778 0.000000 3.760702 9.036385 2.421003 6.515636 5.690829 4.182573 6.922780 7.858621 3.703431 6.152989 7.906712 8.722025 2.452691 1.409831 2.831610 0.000000 3.719873 10.012364 4.239790 7.313303 6.131593 4.854146 7.654163 8.610672 5.026400 6.476452 8.923496 9.742849 2.442710 2.826265 1.411772 2.450361 0.000000 4.239838 10.084913 3.719201 7.481040 6.481437 5.039052 7.833223 8.824421 4.839929 6.883304 8.941042 9.805917 2.825000 2.443163 2.450171 1.411611 1.416529 0.000000 2.537470 4.638934 4.609127 2.161279 1.118802 2.146050 2.602575 3.024014 3.513196 2.157147 4.101332 4.374403 3.920712 4.748662 4.812823 6.115542 6.167550 6.718761 0.000000 2.102212 5.066664 2.622943 2.669966 2.198436 1.108145 2.745738 4.146936 2.150214 3.513326 3.942917 5.003892 2.748236 2.948699 3.957159 4.223155 4.983017 5.087598 2.517782 0.000000 4.612258 2.763552 5.805036 2.159567 2.811857 3.680594 1.118731 2.704019 4.811039 4.079173 2.177875 3.275755 5.789103 6.281951 6.775899 7.588459 8.006916 8.359940 2.491732 3.371503 0.000000 3.863020 3.423312 4.376214 2.140514 2.682761 2.735759 1.104658 3.392166 3.686401 4.197305 2.161384 3.848779 4.732548 4.934877 5.836415 6.146662 6.896440 7.025491 2.751068 2.025545 1.795019 0.000000 5.045705 3.423809 5.690081 2.133817 2.758720 4.010355 3.389652 1.102895 4.231561 2.510881 3.857532 2.157365 6.236786 6.502974 7.429355 7.875023 8.653929 8.849777 3.431445 4.586031 3.723223 4.244986 0.000000 5.256500 2.764930 6.455826 2.168682 2.868163 4.329180 2.715888 1.118864 5.081776 3.165598 3.288800 2.175611 6.590260 7.088330 7.654233 8.492581 8.971250 9.340280 2.960587 4.635823 2.515711 3.735313 1.798536 0.000000 3.426407 5.058135 2.075536 2.819846 2.870823 2.180453 3.683572 3.891849 1.099714 3.418118 4.294748 4.460695 3.818103 3.310880 5.225886 4.487343 6.037694 5.732939 3.885925 2.520707 4.652152 3.501524 3.869430 4.833175 0.000000 2.699511 6.316067 2.114291 3.617340 2.909960 2.190196 4.744836 4.535544 1.106338 2.771487 5.695289 5.513567 3.006246 2.778154 4.279244 3.974104 5.130734 5.009601 3.845820 3.081939 5.472759 4.596476 4.207623 5.296528 1.812513 0.000000 2.506955 6.246705 4.380373 3.470879 2.162388 2.680201 4.632486 3.962244 3.207362 1.103145 5.932825 5.424860 3.634172 4.421313 4.454955 5.707980 5.729883 6.264020 2.509811 3.723024 4.812326 4.797065 3.600987 4.160197 3.862786 2.743611 0.000000 3.541596 5.296485 4.284118 2.782124 2.210528 2.917983 4.238982 2.962497 2.857434 1.104958 5.186974 4.209791 4.557448 4.864561 5.682795 6.179812 6.837857 7.053089 3.100202 3.904484 4.686957 4.624034 2.296540 3.537927 3.019100 2.359657 1.791143 0.000000 3.854813 5.164219 5.531360 2.914993 2.200458 3.508035 4.119827 2.741208 4.133407 1.103017 5.235205 4.242398 5.157272 5.857156 6.059805 7.222582 7.385330 7.892983 2.456273 4.363462 4.121192 4.680397 2.318364 2.693734 4.381805 3.847506 1.782448 1.789110 0.000000 5.783075 2.122589 5.324555 2.758955 4.103207 4.353087 2.177126 3.290971 4.562787 5.244374 1.111670 2.684441 6.563357 6.363616 7.849919 7.504923 8.803572 8.648182 4.600447 3.906002 3.098211 2.479195 4.092360 3.989930 3.772307 5.385810 6.133263 5.210283 5.623064 0.000000 6.344893 2.061042 6.510926 3.449609 4.661615 5.109698 2.189757 3.844105 5.767404 5.951663 1.102556 3.327906 7.242809 7.303854 8.367685 8.457780 9.397219 9.432618 4.737859 4.502065 2.486590 2.532753 4.885281 4.066160 5.199862 6.622107 6.803196 6.209385 6.128775 1.809920 0.000000 7.097598 2.061108 7.418174 3.439297 4.699390 5.860694 3.836110 2.189576 6.108085 4.941394 3.327846 1.102649 8.265183 8.399379 9.505839 9.736505 10.705831 10.808341 5.148238 6.047837 4.061918 4.880783 2.526548 2.484639 5.433901 6.355849 6.041419 4.783474 4.640674 3.671268 4.109558 0.000000 6.272768 2.122364 5.986122 2.734678 4.111858 4.875452 3.264210 2.175313 4.808811 4.549329 2.677218 1.111868 7.240743 7.119619 8.581097 8.376139 9.648841 9.557520 4.842782 4.996472 3.967234 4.070447 2.471991 3.095146 3.953992 5.173545 5.613350 4.188038 4.667000 2.480509 3.669313 1.810849 0.000000 2.611892 9.012881 4.636918 6.281484 4.914670 4.059063 6.633263 7.434820 4.788716 5.186704 8.080650 8.740261 2.158073 3.436149 1.094748 3.926064 2.193236 3.452616 4.656283 4.346095 6.730405 6.048559 7.513235 7.563789 5.841709 4.837771 4.361215 5.834329 5.894573 8.217015 8.558320 9.612078 8.876384 0.000000 4.636405 9.308785 2.610439 6.952476 6.309651 4.796332 7.353961 8.276939 4.045476 6.783562 8.168485 8.991705 3.434678 2.157142 3.925945 1.094645 3.452982 2.193570 6.850925 4.773604 8.127916 6.576753 8.276357 9.011678 4.625243 4.345472 6.444625 6.664758 7.878335 7.628803 8.720441 10.012897 8.522251 5.020193 0.000000 4.592635 10.959327 5.334591 8.261399 7.023868 5.829080 8.562766 9.534558 6.089128 7.319160 9.872808 10.713522 3.432397 3.921142 2.172740 3.443656 1.094895 2.184049 6.951473 5.948629 8.829903 7.801845 9.580229 9.822025 7.114416 6.148063 6.498454 7.742938 8.162901 9.805969 10.304506 11.660264 10.668386 2.526635 4.363678 0.000000 5.334656 11.076851 4.591976 8.524487 7.562344 6.101954 8.845892 9.876374 5.814409 7.953047 9.900622 10.815490 3.919908 3.432757 3.443431 2.172595 2.183807 1.094922 7.807858 6.103785 9.393707 8.003597 9.893882 10.416312 6.650923 5.968348 7.323909 8.079885 8.969081 9.556376 10.361304 11.827494 10.521208 4.363122 2.527281 2.520751 0.000000 C14H19NO3 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 0 230.15469999999988 AuxInfo=1/0/N:10,18,17,16,15,7,8,11,12,9,5,14,13,6,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3s6;s5;s2s7;s2s8;s1;s3s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1423742 0.1840292 0.1764249 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= 10731 NPrTT= 54391 LenC2= 9533 LenP2D= 30958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.94D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.951507656322 -824.015959500828 -0.064451844506 -824.161037073133 -0.145077572305 -824.178293531736 -0.017256458603 -824.195970680564 -0.017677148828 -824.196823678302 -0.000852997738 -824.196864365363 -0.000040687061 -824.196873525166 -0.000009159803 -824.196802121787 0.000071403380 -824.196802387297 -0.000000265511 -824.196802577563 -0.000000190265 -824.196802758862 -0.000000181300 -824.196802780827 -0.000000021965 -824.196802781516 -0.000000000689 -824.196802781548 -0.000000000032 -824.196802781553 -0.000000000005 -824.196802782 16 8.201799757522e+02 -4.608956548758e+03 1.621144262211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186780. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.01D+02 9.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 8.88D+01 2.15D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.84D-01 7.19D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.06D-04 1.22D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.82D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.13D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 6.62D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.035 5.041 142.276 13.463 -11.233 125.415 344.356 12.785 265.317 26.481 -47.940 224.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2595.100S 2017-05-16T14:18:14.000+02:00 -18.79472 -18.79275 -18.76221 -14.00577 -9.96758 -9.96213 -9.96111 -9.95630 -9.94721 -9.94404 -9.94359 -9.92940 -9.92854 -9.90438 -9.90354 -9.90234 -9.90203 -9.89573 -0.98684 -0.95271 -0.93687 -0.84986 -0.77719 -0.72961 -0.70510 -0.68544 -0.67492 -0.64482 -0.62895 -0.60827 -0.58632 -0.55648 -0.54425 -0.51489 -0.50237 -0.49141 -0.47097 -0.45051 -0.44472 -0.42589 -0.42194 -0.41946 -0.41276 -0.40709 -0.39241 -0.38598 -0.38231 -0.37733 -0.37106 -0.35943 -0.35326 -0.33930 -0.33358 -0.33102 -0.32767 -0.32105 -0.31941 -0.31417 -0.30546 -0.28373 -0.27303 -0.26109 -0.25971 -0.20813 -0.20646 -0.18450 -0.18027 -0.03322 -0.02221 0.02183 0.04912 0.06232 0.07324 0.08010 0.08346 0.09853 0.10142 0.10577 0.11036 0.11729 0.12253 0.12508 0.13615 0.14004 0.14152 0.14365 0.14504 0.14962 0.16016 0.16084 0.16193 0.16560 0.17332 0.18160 0.18248 0.19285 0.19477 0.20263 0.20743 0.21540 0.22100 0.23172 0.23764 0.24197 0.24826 0.26114 0.26341 0.27479 0.27912 0.28813 0.29580 0.30248 0.31815 0.31973 0.32931 0.33373 0.33885 0.34515 0.35743 0.35901 0.36221 0.36558 0.36976 0.37808 0.38006 0.38846 0.39538 0.40340 0.40849 0.41003 0.41607 0.42567 0.42888 0.44005 0.45128 0.45490 0.46262 0.46944 0.48773 0.49531 0.50068 0.52999 0.53691 0.55826 0.58850 0.61367 0.62153 0.62970 0.63515 0.65915 0.67021 0.70041 0.70465 0.76883 0.77857 0.82978 0.84292 0.86933 0.87059 0.88131 0.88584 0.90587 0.91148 0.91634 0.92526 0.94282 0.94875 0.96691 0.97464 0.98664 1.00335 1.02307 1.03177 1.04511 1.05667 1.06434 1.09954 1.10271 1.10790 1.11792 1.12678 1.13112 1.14368 1.15869 1.17286 1.18869 1.20369 1.21669 1.24899 1.26355 1.27194 1.31308 1.36808 1.40047 1.47093 1.50403 1.58761 1.70789 1.78663 1.81177 22.29273 22.45126 22.50190 22.53538 22.55043 22.56681 22.58262 22.61088 22.62613 22.63179 22.64487 22.66551 22.67018 22.77295 31.53785 41.52059 41.56030 41.57470 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.295850 -0.241667 -0.260410 -0.140440 -0.022032 -0.073001 -0.347290 -0.342295 -0.363083 -0.802591 -0.323519 -0.324859 0.239923 0.247755 -0.375353 -0.379672 -0.228352 -0.225960 0.216165 0.248296 0.200138 0.208334 0.227715 0.195423 0.252729 0.231596 0.262818 0.217257 0.230659 0.192339 0.217031 0.216102 0.189917 0.247632 0.248568 0.227851 0.228125 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 O O O N C C C C C C C C C C C C C C -0.295850 -0.241667 -0.260410 -0.140440 0.194133 0.175295 0.061182 0.080844 0.121242 -0.091858 0.085851 0.081160 0.239923 0.247755 -0.127721 -0.131104 -0.000500 0.002165 0.00000 1.59573690e-01 4.96161822e-01 1.57339628e-01 2.25034957e+02 5.04135293e+00 1.42276186e+02 1.34627144e+01 -1.12330862e+01 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