Gaussian 09 GINC-KIMIK2024 CBGUSER 000288916 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:19,7,15,13,14,9,10,16,17,11,12,18,6,8,4,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s4;s2;s5;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s18;s3;s4;s5;s7;s7;s7;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13568.inp" -scrdir="/scratch/" chk=000288916.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288916 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 5 28 3 4 7 4 5 20 6 21 8 22 9 10 23 24 25 11 12 13 26 14 27 16 29 17 30 15 31 15 32 33 18 34 18 35 19 36 37 38 1.4429 0.9814 1.4934 1.5005 1.4778 1.5293 1.5295 1.0997 1.4905 1.1035 1.5104 1.1171 1.4017 1.405 1.1048 1.0997 1.1042 1.4028 1.4003 1.3977 1.0919 1.3967 1.0884 1.395 1.0909 1.3962 1.0932 1.3982 1.0891 1.3991 1.0889 1.0881 1.4051 1.0874 1.4036 1.0876 1.4948 1.098 1.1003 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 4 2 2 4 4 5 2 2 3 3 6 1 1 1 3 3 8 4 4 9 2 2 2 23 23 24 5 5 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 18 18 18 36 36 37 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 28 7 7 5 20 5 20 20 6 21 6 21 21 3 8 22 8 22 22 9 10 10 23 24 25 24 25 25 11 12 12 13 26 26 14 27 27 16 29 29 17 30 30 15 31 31 15 32 32 14 33 33 18 34 34 18 35 35 17 19 19 36 37 38 37 38 38 109.4836 117.6659 117.4466 115.003 121.1998 120.9451 118.2917 112.436 117.9856 119.1353 121.4782 117.5524 112.1793 107.9058 106.894 108.0996 111.0514 111.6371 111.0391 121.7718 118.3612 119.8669 108.0931 116.3539 108.1492 108.0309 107.6648 108.249 118.9851 121.2051 119.8093 119.9006 119.6686 120.4307 119.8995 120.2017 119.8974 120.0896 119.8392 120.071 120.1178 119.354 120.5272 120.2556 119.7639 119.9804 120.2081 119.8554 119.9364 119.869 120.0909 120.0401 120.262 119.7474 119.9902 120.2686 119.6515 120.0797 119.4525 120.2351 120.3076 112.2938 110.5474 112.3597 107.146 107.0082 107.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 7 7 7 7 3 3 3 4 4 4 5 5 20 20 2 2 2 4 4 4 20 20 20 2 2 3 3 21 21 1 1 3 3 22 22 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 26 26 6 6 27 27 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 34 34 12 12 35 35 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 5 5 3 3 4 4 7 7 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 3 8 22 5 20 6 21 23 24 25 23 24 25 6 21 6 21 1 8 22 1 8 22 1 8 22 9 10 9 10 9 10 11 12 11 12 11 12 13 26 13 26 14 27 14 27 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 18 34 18 34 18 35 18 35 14 33 14 33 13 33 13 33 17 19 17 19 16 19 16 19 36 37 38 36 37 38 67.535 -172.9504 -53.347 -139.5416 1.242 139.9943 -1.7834 85.6383 -36.0472 -158.0634 156.0014 34.3159 -87.7003 3.2848 148.241 -142.6164 2.3397 -147.1525 96.0015 -28.5063 -79.0614 164.0926 39.5849 68.6572 -48.1889 -172.6966 -15.9405 164.1785 -84.9961 95.1228 128.3544 -51.5266 171.7551 -7.9759 -70.7806 109.4884 54.0648 -125.6662 -179.834 0.2901 0.0452 -179.8306 179.971 0.4004 0.0876 -179.483 -179.805 0.3951 -0.0701 -179.87 179.7038 0.0747 -0.025 -179.6542 -0.1598 179.9137 179.7151 -0.2114 -0.1067 179.9913 179.4652 -0.4367 0.0764 179.8601 179.8759 -0.3405 0.114 -179.7377 179.7388 -0.1129 0.1411 -179.9025 -179.9326 0.0238 -0.0073 -179.9638 179.8946 -0.0619 0.012 179.2139 -179.7711 -0.5692 -0.1073 -179.3085 179.7437 0.5425 150.6073 -89.792 29.9105 -30.1978 89.403 -150.8946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10277 LenP2D= 33100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00388 0.00618 0.00660 0.00819 0.00914 0.01468 0.01577 0.01611 0.01839 0.02042 0.02059 0.02077 0.02082 0.02092 0.02100 0.02102 0.02105 0.02107 0.02112 0.02115 0.02118 0.02119 0.02122 0.02300 0.02354 0.02942 0.04365 0.05409 0.05752 0.05867 0.06984 0.07149 0.07247 0.07600 0.07914 0.08854 0.11929 0.13546 0.15968 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16011 0.16041 0.16045 0.16182 0.16614 0.17419 0.18500 0.19214 0.20425 0.22001 0.22016 0.22072 0.23054 0.23600 0.24358 0.24853 0.24995 0.25180 0.26295 0.26919 0.29243 0.30871 0.31913 0.32636 0.33013 0.33166 0.33235 0.33305 0.33609 0.33674 0.33734 0.33919 0.33956 0.34027 0.34507 0.34611 0.34729 0.34917 0.34948 0.34968 0.35033 0.35059 0.35109 0.35227 0.40947 0.41561 0.41600 0.41738 0.41871 0.45136 0.45151 0.45208 0.45620 0.45728 0.45872 0.46230 0.48561 0.51663 RFO step: Lambda=-1.76601896D-07. 1 2 3 0.00203328 0.00000210 0.00000000 0.00000128 0.00000013 0.00000013 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 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 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 2.78327 1.87327 2.83408 2.84218 2.80338 2.91491 2.88881 2.08136 2.83348 2.08323 2.88021 2.09670 2.68058 2.68526 2.08627 2.10620 2.08611 2.67967 2.67165 2.66914 2.06982 2.66947 2.07439 2.66629 2.07270 2.67085 2.06621 2.67339 2.07104 2.67362 2.07108 2.07065 2.68286 2.07369 2.67950 2.07378 2.87194 2.08726 2.09336 2.08754 1.88346 2.04600 2.04370 2.05646 2.05233 2.13158 2.01687 1.98860 2.08001 2.03201 2.15541 1.97893 1.99684 1.90710 1.89337 1.92321 1.94234 1.88758 1.91042 2.12296 2.08382 2.07635 1.89623 1.98496 1.89920 1.88975 1.89751 1.89460 2.08214 2.12476 2.07612 2.10155 2.06357 2.11783 2.10470 2.08771 2.09074 2.10244 2.08559 2.09516 2.09866 2.07197 2.11252 2.10045 2.08993 2.09280 2.09609 2.09225 2.09483 2.08721 2.09889 2.09708 2.11361 2.08684 2.08274 2.11795 2.08408 2.08115 2.05759 2.11131 2.11403 1.94666 1.93914 1.94699 1.87113 1.88512 1.87116 1.12510 -3.03767 -0.94654 -2.43538 0.05196 2.41427 -0.09392 1.48106 -0.62473 -2.73885 2.71158 0.60579 -1.50833 0.01706 2.55999 -2.53546 0.00747 -2.62948 1.56320 -0.53579 -1.41782 2.77487 0.67587 1.14333 -0.94718 -3.04617 0.01244 -3.14116 -1.21295 1.91664 2.53275 -0.62085 3.02816 -0.13337 -1.15639 1.96526 0.92906 -2.23247 3.12746 -0.03706 -0.00218 3.11649 -3.12442 0.02668 0.00549 -3.12659 3.12312 -0.01878 0.00091 -3.14099 -3.12244 0.02812 -0.00072 -3.13335 -0.00397 3.13544 -3.12192 0.01750 -0.00266 -3.13924 3.12941 -0.00717 0.00171 3.13986 -3.13957 -0.00142 -0.00210 -3.14042 3.13031 -0.00800 0.00683 -3.14039 -3.13258 0.00338 -0.00352 -3.13949 3.13305 -0.00292 -0.00440 3.11309 3.14063 -0.02507 0.00460 -3.11285 -3.14027 0.02547 2.64208 -1.55452 0.53232 -0.52440 1.56219 -2.63416 0.00002 0.00005 -0.00009 -0.00010 -0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00007 -0.00017 -0.00017 -0.00023 -0.00023 -0.00035 -0.00008 -0.00025 0.00002 -0.00004 0.00002 0.00002 0.00008 0.00001 0.00000 0.00004 0.00004 0.00009 -0.00002 0.00009 -0.00002 0.00017 0.00028 -0.00010 0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00074 0.00073 0.00070 0.00078 0.00077 0.00073 2.78329 1.87333 2.83349 2.84188 2.80321 2.91493 2.88883 2.08148 2.83338 2.08325 2.88011 2.09675 2.68056 2.68523 2.08622 2.10632 2.08607 2.67972 2.67167 2.66914 2.06985 2.66941 2.07439 2.66619 2.07268 2.67083 2.06618 2.67335 2.07104 2.67368 2.07106 2.07065 2.68291 2.07374 2.67946 2.07382 2.87196 2.08723 2.09334 2.08752 1.88329 2.04651 2.04383 2.05694 2.05236 2.13202 2.01670 1.98814 2.07992 2.03210 2.15566 1.97845 1.99707 1.90690 1.89341 1.92307 1.94245 1.88762 1.91055 2.12284 2.08386 2.07642 1.89610 1.98483 1.89920 1.88973 1.89779 1.89464 2.08224 2.12465 2.07612 2.10153 2.06344 2.11799 2.10465 2.08775 2.09075 2.10240 2.08555 2.09523 2.09865 2.07200 2.11250 2.10042 2.08991 2.09286 2.09609 2.09223 2.09486 2.08724 2.09887 2.09706 2.11369 2.08679 2.08270 2.11799 2.08403 2.08116 2.05752 2.11131 2.11410 1.94652 1.93906 1.94687 1.87124 1.88530 1.87124 1.12213 -3.04059 -0.94936 -2.43502 0.05221 2.41337 -0.09526 1.48098 -0.62461 -2.73867 2.71197 0.60638 -1.50768 0.01632 2.55928 -2.53568 0.00728 -2.63064 1.56205 -0.53720 -1.41861 2.77407 0.67483 1.14211 -0.94839 -3.04764 0.01486 -3.13890 -1.21033 1.91909 2.53556 -0.61821 3.02880 -0.13280 -1.15590 1.96569 0.92975 -2.23184 3.12729 -0.03717 -0.00218 3.11654 -3.12399 0.02701 0.00576 -3.12643 3.12312 -0.01885 0.00097 -3.14100 -3.12242 0.02811 -0.00076 -3.13342 -0.00415 3.13527 -3.12215 0.01727 -0.00301 -3.13932 3.12916 -0.00715 0.00166 3.13988 -3.13955 -0.00134 -0.00209 -3.14041 3.13035 -0.00796 0.00692 -3.14041 -3.13249 0.00336 -0.00335 -3.13921 3.13295 -0.00291 -0.00438 3.11315 3.14059 -0.02508 0.00460 -3.11288 -3.14026 0.02544 2.64282 -1.55379 0.53302 -0.52362 1.56295 -2.63343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.007635 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.289302e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 5 28 3 4 7 4 5 20 6 21 8 22 9 10 23 24 25 11 12 13 26 14 27 16 29 17 30 15 31 15 32 33 18 34 18 35 19 36 37 38 1.4728 0.9913 1.4997 1.504 1.4835 1.5425 1.5287 1.1014 1.4994 1.1024 1.5241 1.1095 1.4185 1.421 1.104 1.1146 1.1039 1.418 1.4138 1.4124 1.0953 1.4126 1.0977 1.4109 1.0968 1.4134 1.0934 1.4147 1.0959 1.4148 1.096 1.0957 1.4197 1.0974 1.4179 1.0974 1.5198 1.1045 1.1078 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 3 4 2 2 4 4 5 2 2 3 3 6 1 1 1 3 3 8 4 4 9 2 2 2 23 23 24 5 5 11 6 6 13 6 6 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 18 18 18 36 36 37 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 28 7 7 5 20 5 20 20 6 21 6 21 21 3 8 22 8 22 22 9 10 10 23 24 25 24 25 25 11 12 12 13 26 26 14 27 27 16 29 29 17 30 30 15 31 31 15 32 32 14 33 33 18 34 34 18 35 35 17 19 19 36 37 38 37 38 38 107.9141 117.2272 117.0954 117.8265 117.5898 122.1303 115.5582 113.9386 119.176 116.4255 123.4959 113.3846 114.4106 109.2686 108.4822 110.1916 111.288 108.1502 109.4588 121.6367 119.3939 118.9659 108.6461 113.7301 108.8163 108.2746 108.7194 108.5528 119.2977 121.7399 118.9527 120.4102 118.2336 121.3428 120.5902 119.6168 119.7907 120.4611 119.4953 120.0435 120.2444 118.7151 121.0385 120.347 119.7441 119.9087 120.0969 119.8774 120.0251 119.5883 120.2573 120.1536 121.1008 119.5669 119.332 121.3494 119.4089 119.2414 117.891 120.9694 121.1249 111.5356 111.1045 111.5545 107.2081 108.0094 107.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 7 7 7 7 3 3 3 4 4 4 5 5 20 20 2 2 2 4 4 4 20 20 20 2 2 3 3 21 21 1 1 3 3 22 22 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 26 26 6 6 27 27 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 34 34 12 12 35 35 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 5 5 5 3 3 4 4 7 7 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 3 8 22 5 20 6 21 23 24 25 23 24 25 6 21 6 21 1 8 22 1 8 22 1 8 22 9 10 9 10 9 10 11 12 11 12 11 12 13 26 13 26 14 27 14 27 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 18 34 18 34 18 35 18 35 14 33 14 33 13 33 13 33 17 19 17 19 16 19 16 19 36 37 38 36 37 64.4633 -174.0459 -54.2329 -139.5369 2.9772 138.3277 -5.3812 84.8586 -35.7946 -156.9243 155.3622 34.709 -86.4207 0.9772 146.6766 -145.2712 0.4282 -150.6581 89.5649 -30.6986 -81.2349 158.9882 38.7247 65.5078 -54.2691 -174.5327 0.7126 -179.9752 -69.4969 109.8153 145.1157 -35.5721 173.501 -7.6416 -66.2565 112.6008 53.2313 -127.9114 179.1902 -2.1232 -0.1249 178.5617 -179.0159 1.5288 0.3148 -179.1405 178.9418 -1.0761 0.0524 -179.9655 -178.9025 1.6112 -0.0414 -179.5277 -0.2277 179.6476 -178.8728 1.0024 -0.1526 -179.865 179.3017 -0.4107 0.0978 179.9006 -179.8842 -0.0814 -0.1205 -179.9326 179.3538 -0.4583 0.3913 -179.9313 -179.4838 0.1936 -0.2016 -179.8793 179.5104 -0.1673 -0.2518 178.367 179.9449 -1.4362 0.2635 -178.3531 -179.9241 1.4594 151.3802 -89.0672 30.4996 -30.0458 89.5068 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13229 0.85950 0.93935 0.91799 1.07105 1.28311 1.10645 0.30816 0.49427 0.36587 1.15976 0.83037 0.86458 0.85155 0.92890 0.99942 0.99045 0.18692 0.15683 0.21615 1.17437 0.81399 0.75085 0.54540 0.87012 0.90074 0.82985 0.07236 0.08498 0.13356 1.17426 0.81405 0.73939 0.59049 0.85456 0.93127 0.84932 0.01566 0.20070 0.09699 1.17439 0.81385 0.74242 0.64721 0.92531 0.85786 0.78738 0.13289 0.11113 0.05882 1.17436 0.81386 0.75859 0.39906 0.83917 0.84085 0.92735 0.03650 0.01021 -0.20082 1.17428 0.81435 0.73912 0.69326 0.94677 0.79919 0.93965 0.22491 0.11194 0.19762 1.17434 0.81388 0.75426 0.40286 0.89711 0.80195 0.91216 -0.18579 0.15449 -0.14342 1.17436 0.81399 0.75242 0.54693 0.84647 0.84526 0.93583 0.15621 0.14170 0.19149 1.17434 0.81403 0.74881 0.53944 0.84924 0.85674 0.93176 0.15923 0.16347 0.20439 1.17434 0.81399 0.75074 0.53355 0.93615 0.78663 0.91296 0.10761 0.23708 0.16084 1.17436 0.81399 0.75126 0.55324 0.92536 0.77374 0.92913 0.02149 0.22635 0.23695 1.17439 0.81410 0.75580 0.51446 0.83631 0.84520 0.93830 0.11286 0.12898 0.10870 1.17439 0.81412 0.75536 0.51465 0.83946 0.84670 0.93472 0.15373 0.13014 0.07261 1.17438 0.81414 0.75519 0.52371 0.84983 0.85763 0.91472 0.19306 0.18748 -0.02976 1.17435 0.81402 0.75003 0.54152 0.92644 0.79316 0.91278 0.08522 0.23875 0.17911 1.17436 0.81401 0.75055 0.53544 0.93247 0.78945 0.90877 0.13195 0.24013 0.11719 1.17438 0.81403 0.75902 0.36689 0.90701 0.78110 0.90506 -0.13481 0.14895 -0.18147 1.17416 0.81429 0.72490 0.72024 0.88694 0.92787 0.93387 0.15352 0.23820 0.25100 0.51238 0.20993 0.51210 0.24715 0.51036 0.25431 0.51171 0.24830 0.51582 0.28265 0.51222 0.25365 0.51310 0.20778 0.51970 0.22292 0.48945 0.14152 0.51825 0.22776 0.51179 0.19866 0.51917 0.24934 0.51943 0.24847 0.51927 0.24742 0.52117 0.24518 0.52079 0.24526 0.51316 0.26232 0.51017 0.25515 0.51343 0.26348 -1.2130 1.6598 -0.2076 2.0663 -102.7136 -108.1978 -107.4635 4.2497 -4.1889 0.2434 3.4114 -2.0728 -1.3385 4.2497 -4.1889 0.2434 33.2791 14.8980 -3.7659 -23.8351 -41.5779 6.9250 -13.0527 -3.2447 -3.7684 -8.5494 -6802.0126 -1089.5003 -777.2598 87.7489 44.7902 -42.9058 128.1548 72.7359 121.8490 -1326.0121 -1206.5228 -308.3849 19.8904 31.5827 4.8359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,7,15,13,14,9,10,16,17,11,12,18,6,8,4,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s4;s2;s5;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s18;s3;s4;s5;s7;s7;s7;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778509 0.000000 2.447886 1.499733 0.000000 3.335207 1.504015 1.542502 0.000000 1.472841 2.593543 1.528690 2.687825 0.000000 3.576956 2.590179 2.679619 1.499412 3.183401 0.000000 4.985227 1.483485 2.546710 2.548583 3.826913 3.809594 0.000000 2.432185 3.389310 2.520256 3.951018 1.524141 4.634464 4.278424 0.000000 4.148738 2.978568 3.406213 2.547871 3.519875 1.418499 4.267405 4.813901 0.000000 4.008241 3.885101 3.682139 2.521686 4.105142 1.420981 4.982768 5.623809 2.446150 0.000000 3.757948 3.413073 3.135197 4.438216 2.539490 5.185211 4.031648 1.418022 5.122165 6.382887 0.000000 2.747128 4.670100 3.572038 5.048611 2.566884 5.734068 5.449092 1.413778 6.032195 6.528176 2.439370 0.000000 4.979982 4.390898 4.716965 3.840494 4.608889 2.456723 5.658419 5.902088 1.412446 2.821739 6.263744 7.029487 0.000000 4.862437 5.051320 4.920465 3.825209 5.069363 2.461240 6.217385 6.578339 2.826938 1.412622 7.329919 7.457920 2.445333 0.000000 5.295261 5.259213 5.348398 4.344344 5.284679 2.845233 6.505222 6.702073 2.452647 2.449830 7.281330 7.685019 1.414696 1.414818 0.000000 4.883137 4.695158 4.429714 5.787845 3.842896 6.593633 5.053118 2.455629 6.504595 7.781655 1.410942 2.817775 7.612903 8.728256 8.656319 0.000000 4.158501 5.671986 4.747896 6.267124 3.860782 7.032827 6.238971 2.451378 7.241365 7.901974 2.812188 1.413355 8.253313 8.836935 8.998610 2.430941 0.000000 5.069959 5.709821 5.124745 6.606725 4.386936 7.427603 6.095239 2.863167 7.469991 8.477654 2.464904 2.468466 8.534169 9.427324 9.455402 1.419711 1.417930 0.000000 6.546335 7.111260 6.601943 8.080465 5.906477 8.929320 7.349006 4.382651 8.928575 9.995684 3.859181 3.863339 9.976191 10.940004 10.933588 2.558477 2.558903 1.519764 0.000000 2.800993 2.234356 1.101411 2.249076 2.217286 3.562025 2.710988 2.784963 4.454244 4.360870 3.452766 3.515431 5.754416 5.682919 6.277202 4.540347 4.587799 5.044420 6.454021 0.000000 4.002164 2.225556 2.223605 1.102399 3.562307 2.197672 2.693181 4.741558 3.426389 2.748477 5.254892 5.710195 4.610268 4.134038 4.898576 6.533117 6.904019 7.286747 8.728129 2.455303 0.000000 2.128003 2.663337 2.150501 2.816090 1.109525 2.862492 4.065384 2.163502 2.764463 3.901343 2.787635 3.322973 3.748213 4.649954 4.589214 4.139330 4.516030 4.869306 6.356913 3.102594 3.862026 0.000000 5.298938 2.113485 2.997698 3.433829 4.020327 4.669918 1.104006 4.068477 4.959696 5.915086 3.517628 5.193020 6.349968 7.122385 7.312040 4.314384 5.757680 5.406295 6.542609 3.056095 3.700042 4.296237 0.000000 5.113430 2.184887 2.732570 2.727028 4.185164 4.147409 1.114556 4.662142 4.904468 5.097534 4.631263 5.646795 6.280997 6.434693 6.943676 5.589360 6.453045 6.452488 7.688574 2.492567 2.453354 4.643120 1.797984 0.000000 5.844725 2.115603 3.437057 3.013876 4.678728 4.014460 1.103924 5.228643 4.315555 5.169228 4.878231 6.468098 5.617429 6.299280 6.493503 5.888561 7.256267 7.029702 8.245869 3.730157 3.074923 4.722112 1.794365 1.801068 0.000000 4.364038 2.569246 3.304946 2.741218 3.395971 2.163751 3.792521 4.438522 1.095301 3.430032 4.459740 5.768331 2.191828 3.921902 3.452927 5.788116 6.844569 6.879419 8.281964 4.378968 3.712259 2.562084 4.310183 4.623371 3.812550 0.000000 4.131771 4.217749 3.811987 2.722425 4.419438 2.183096 5.132045 5.898737 3.441531 1.097719 6.762763 6.665057 3.919398 2.177459 3.442880 8.123927 8.044178 8.715767 10.225522 4.230242 2.554584 4.478098 6.102150 5.005142 5.396235 4.334336 0.000000 0.991290 3.842534 2.647086 3.050956 2.012484 2.973951 5.125379 3.286826 3.657220 3.151984 4.509019 3.735311 4.352068 3.936232 4.474566 5.730614 5.146734 6.020339 7.509200 3.132800 3.672665 2.344049 5.621008 5.234609 5.865066 4.107886 3.288924 0.000000 4.146375 2.818341 3.028578 4.045684 2.729778 4.732121 3.421419 2.178383 4.508447 6.049487 1.096826 3.433117 5.681794 6.967682 6.814283 2.177930 3.909012 3.455748 4.735197 3.558440 4.909321 2.673710 2.925500 4.227153 4.103233 3.698293 6.531105 4.716047 0.000000 2.332077 5.090376 3.783094 5.153571 2.761749 5.736389 5.959906 2.163251 6.180783 6.307297 3.425231 1.093390 7.083330 7.192282 7.547334 3.911089 2.187848 3.461638 4.745169 3.660573 5.734538 3.586127 5.868789 6.030760 6.986161 6.108029 6.339998 3.288837 4.328999 0.000000 5.702535 5.017642 5.469495 4.720898 5.220755 3.446956 6.250014 6.355601 2.175333 3.917666 6.553583 7.508848 1.095946 3.439169 2.179131 7.826266 8.640250 8.804812 10.183119 6.548052 5.553972 4.231138 6.829796 6.995174 6.137788 2.526008 5.015302 5.173269 5.907209 7.651737 0.000000 5.518101 6.020623 5.778110 4.697629 5.929963 3.451918 7.130587 7.441652 3.922892 2.176944 8.288129 8.209444 3.439958 1.095967 2.180510 9.676034 9.610350 10.296363 11.811019 6.434644 4.840668 5.599456 8.069947 7.237887 7.218091 5.017787 2.503967 4.541612 7.986986 7.829030 4.346843 0.000000 6.183406 6.328030 6.416848 5.440058 6.253089 3.940972 7.572381 7.633172 3.445815 3.443181 8.209709 8.571171 2.182702 2.181701 1.095739 9.558445 9.870900 10.339710 11.798108 7.349305 5.974614 5.507761 8.364939 8.029617 7.517360 4.361909 4.347927 5.352555 7.746560 8.399510 2.513286 2.513630 0.000000 5.869098 5.134144 5.151209 6.389963 4.712007 7.197011 5.304832 3.445871 6.985913 8.468983 2.173227 3.915098 8.090283 9.399838 9.234324 1.097350 3.427967 2.178557 2.761272 5.299327 7.128465 4.872671 4.427420 5.934749 6.007998 6.147016 8.865099 6.665850 2.501558 5.008379 8.204264 10.392306 10.123272 0.000000 4.770751 6.666088 5.634811 7.151884 4.738559 7.904840 7.213982 3.440841 8.178406 8.666175 3.909564 2.173724 9.143175 9.580046 9.801591 3.427694 1.097399 2.176011 2.761160 5.372110 7.727628 5.437613 6.748785 7.333863 8.257352 7.849257 8.734990 5.753899 5.006391 2.516072 9.552060 10.283697 10.645665 4.338151 0.000000 6.864445 7.722029 7.063802 8.585676 6.406004 9.495665 7.917891 4.903938 9.624448 10.476374 4.617120 4.121185 10.689899 11.461221 11.561997 3.433125 2.726840 2.182211 1.104530 6.770677 9.148963 6.988181 7.145572 8.121061 8.874085 9.053480 10.607106 7.850702 5.568334 4.834212 10.970836 12.275859 12.440224 3.757660 2.520004 0.000000 6.976343 7.732860 7.245083 8.691093 6.376379 9.400045 8.097274 4.877529 9.266534 10.463839 4.350700 4.356987 10.206528 11.302866 11.186556 3.086608 3.090404 2.179265 1.107761 7.220760 9.424991 6.688024 7.311307 8.527302 8.953348 8.605995 10.773777 7.922926 5.182560 5.194516 10.316985 12.179051 11.984288 3.192170 3.198030 1.780753 0.000000 7.205982 7.221432 6.907765 8.332313 6.397080 9.259743 7.266050 4.904585 9.229055 10.408608 4.118189 4.620174 10.334786 11.399169 11.368286 2.727155 3.431721 2.182561 1.104678 6.743792 8.943463 6.814349 6.349972 7.631449 8.091734 8.493934 10.649796 8.141882 4.821856 5.575721 10.512922 12.313020 12.259975 2.522439 3.755123 1.787394 1.780886 0.000000 0.8212587 0.1764705 0.1657579 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= 222 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10216 LenP2D= 32862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.751477714168 -787.860023214748 -0.108545500580 -788.044263238618 -0.184240023869 -788.055128602648 -0.010865364030 -788.061377679124 -0.006249076476 -788.061952780660 -0.000575101536 -788.061968257770 -0.000015477111 -788.061970828144 -0.000002570373 -788.062112673100 -0.000141844956 -788.062112817210 -0.000000144110 -788.062112893023 -0.000000075813 -788.062112998795 -0.000000105772 -788.062113004841 -0.000000006046 -788.062113005021 -0.000000000180 -788.062113005056 -0.000000000035 -788.062113005057 -0.000000000001 -788.062113005 16 7.847262532203e+02 -4.527955544600e+03 1.607817850865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77249204e-01 6.53014772e-01 -8.16663751e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002683954 -0.010339553 0.019404217 -0.000300936 0.009111022 0.001390815 0.002695879 -0.006951965 -0.004559519 -0.002260206 0.000269953 -0.000815013 -0.005303531 -0.001232074 0.000126676 0.006180144 0.007699993 0.000108423 0.000779495 -0.001196568 -0.013325479 -0.009178373 -0.001453931 -0.003893931 0.004033411 0.002019169 -0.008655271 0.000272282 0.000525314 0.004487828 -0.005098328 0.003024049 -0.005710447 -0.004825439 -0.003778004 0.011933649 -0.001994091 -0.003742435 -0.009010022 -0.005841458 -0.004300770 0.009097852 -0.007563530 -0.007980856 -0.000882332 0.000859026 0.001273458 -0.002521210 0.001128870 0.000091071 0.000965198 0.007595535 0.001860070 -0.000395213 0.011418751 -0.000776813 -0.001887899 -0.001374347 0.003859296 -0.002001187 0.006859314 0.002176374 -0.000272853 0.002904950 0.009348848 -0.001668281 0.000354176 0.000335836 0.000483906 -0.000485026 0.002624163 0.008843637 -0.000347808 0.001004641 -0.000006272 0.002402334 0.001936912 0.000168623 0.001212472 0.003248290 0.005183425 -0.008173147 -0.000755214 0.000542851 -0.003076080 0.000628262 -0.002622040 -0.001491103 -0.000110397 -0.001094774 -0.001143713 -0.001831081 -0.004138580 -0.002398276 -0.001796387 0.003858680 -0.003569404 -0.003814892 -0.000368875 0.003343130 0.001959489 -0.005148124 0.004598570 -0.001435560 0.003908281 0.001629335 -0.000272765 0.004262824 0.002905157 -0.004082845 -0.002018673 0.000568011 0.002855899 -0.003770890 0.019404217 0.004787621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.069949090487 -788.070057364948 -0.000108274462 -788.070057284452 0.000000080496 -788.070188442195 -0.000131157743 -788.070188610004 -0.000000167810 -788.070188977976 -0.000000367971 -788.070189163858 -0.000000185882 -788.070189172415 -0.000000008557 -788.070189172870 -0.000000000455 -788.070189172939 -0.000000000069 -788.070189172974 -0.000000000035 -788.070189173 11 7.839726214222e+02 -4.496186246609e+03 1.592338347642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757120 -14.011796 -9.952803 -9.941694 -9.936133 -9.921419 -9.920850 -9.911046 -9.910470 -9.908903 -9.908575 -9.905096 -9.903656 -9.902232 -9.893328 -9.893015 -9.891457 -9.888669 -9.885642 -0.927199 -0.891791 -0.779071 -0.768580 -0.707192 -0.698835 -0.677040 -0.670932 -0.661224 -0.641269 -0.593147 -0.574624 -0.551070 -0.539157 -0.529348 -0.515172 -0.502280 -0.473715 -0.459057 -0.439997 -0.433486 -0.421116 -0.406056 -0.397763 -0.392983 -0.389025 -0.384774 -0.374843 -0.368289 -0.364708 -0.359705 -0.358370 -0.350268 -0.334135 -0.329957 -0.311369 -0.306163 -0.304152 -0.298738 -0.293899 -0.287443 -0.283349 -0.268718 -0.229924 -0.223994 -0.221113 -0.212596 -0.204535 -0.190782 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0.971561 0.984950 1.001895 1.012206 1.021221 1.036000 1.051993 1.055276 1.065475 1.077466 1.085687 1.095423 1.104061 1.111408 1.128464 1.146513 1.162265 1.187897 1.217297 1.247387 1.267829 1.285281 1.292327 1.318972 1.364173 1.405296 1.451626 1.482069 1.499872 1.503150 1.756145 22.301460 22.369871 22.503287 22.538579 22.550864 22.554509 22.589294 22.593055 22.621769 22.634414 22.666556 22.677133 22.685088 22.697995 22.726295 22.773638 22.803390 31.512750 41.542778 29.118086 22.048500 15.957984 15.955989 15.955836 15.957702 15.954703 15.955784 15.955088 15.955707 15.956274 15.956635 15.954438 15.954343 15.954524 15.954805 15.954973 15.954522 15.956215 2.459838 1.785344 1.494640 1.498686 1.591838 1.573306 1.600569 1.573923 1.601644 1.526161 1.594045 1.544355 1.417471 1.427898 1.527504 1.438988 1.390216 1.204789 1.135687 1.441049 1.271896 1.267864 1.286674 1.257977 1.359756 1.346338 1.215561 1.186433 1.190014 0.945687 1.245274 1.234456 1.256768 1.099687 1.192304 1.417025 1.394197 1.416191 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2.402489 2.465029 2.643866 2.730835 2.915069 3.056796 2.947694 2.950121 2.885777 2.879836 2.976041 2.986933 3.040939 2.962901 2.955361 2.991566 2.856976 2.845631 2.936250 2.654686 2.636329 2.710265 2.793585 2.670968 2.687063 2.585381 2.704983 2.838809 2.614860 2.682167 2.671315 2.762792 2.649036 2.706339 2.884805 3.080143 3.530161 3.307664 2.972362 3.089967 4.939248 57.411181 57.406911 57.409073 57.405217 57.406325 57.408480 57.407064 57.408131 57.403028 57.394883 57.390817 57.394229 57.384756 57.389117 57.397245 57.380969 57.382525 80.072065 105.846399 7.839726214222D+02 PT2461.800S 2018-04-14T00:38:56.000+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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.478033 -0.184942 -0.176205 -0.266691 -0.251259 0.400873 -0.641087 0.418158 -0.404657 -0.441457 -0.413896 -0.405855 -0.229104 -0.235872 -0.240396 -0.415369 -0.394324 0.459843 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75712 -14.01180 -9.95280 -9.94169 -9.93613 -9.92142 -9.92085 -9.91105 -9.91047 -9.90890 -9.90858 -9.90510 -9.90366 -9.90223 -9.89333 -9.89301 -9.89146 -9.88867 -9.88564 -0.92720 -0.89179 -0.77907 -0.76858 -0.70719 -0.69883 -0.67704 -0.67093 -0.66122 -0.64127 -0.59315 -0.57462 -0.55107 -0.53916 -0.52935 -0.51517 -0.50228 -0.47371 -0.45906 -0.44000 -0.43349 -0.42112 -0.40606 -0.39776 -0.39298 -0.38903 -0.38477 -0.37484 -0.36829 -0.36471 -0.35971 -0.35837 -0.35027 -0.33414 -0.32996 -0.31137 -0.30616 -0.30415 -0.29874 -0.29390 -0.28744 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85944 0.94386 0.92628 1.06271 1.28699 1.08633 0.30048 0.50608 0.36550 1.15976 0.83039 0.86198 0.85748 0.92515 0.98987 0.99962 0.17889 0.15531 0.22942 1.17438 0.81400 0.74887 0.55009 0.86440 0.90332 0.82528 0.06362 0.09199 0.14243 1.17428 0.81405 0.73820 0.61227 0.84628 0.92940 0.84792 0.00644 0.19458 0.10269 1.17440 0.81385 0.73879 0.66230 0.92195 0.86013 0.77968 0.13646 0.10882 0.04907 1.17440 0.81391 0.75712 0.42053 0.85202 0.83865 0.89868 -0.01399 0.00917 -0.16043 1.17431 0.81435 0.73943 0.69767 0.94771 0.78760 0.93934 0.22589 0.10621 0.19613 1.17438 0.81392 0.75367 0.41924 0.88928 0.79654 0.90457 -0.18291 0.15458 -0.14631 1.17438 0.81401 0.75175 0.56100 0.87170 0.83761 0.90381 0.17816 0.11851 0.17978 1.17438 0.81405 0.74931 0.55681 0.85751 0.85421 0.90179 0.12538 0.18501 0.20323 1.17437 0.81402 0.75001 0.54941 0.92942 0.78340 0.90548 0.11469 0.23777 0.14915 1.17438 0.81402 0.75121 0.56445 0.91393 0.77355 0.92572 0.02988 0.23272 0.23355 1.17442 0.81412 0.75488 0.52898 0.85020 0.84464 0.90786 0.06443 0.16085 0.13574 1.17442 0.81415 0.75488 0.52752 0.86169 0.83907 0.90184 0.16453 0.10630 0.08761 1.17442 0.81417 0.75506 0.53544 0.86454 0.85172 0.88600 0.16212 0.18214 0.01392 1.17439 0.81405 0.74986 0.55358 0.91662 0.78849 0.90670 0.06791 0.24448 0.18068 1.17440 0.81404 0.75036 0.54967 0.92442 0.78375 0.90177 0.13586 0.24064 0.10229 1.17443 0.81406 0.75752 0.39552 0.89664 0.77620 0.89646 -0.13112 0.15296 -0.16804 1.17420 0.81432 0.72365 0.72868 0.87575 0.92414 0.92890 0.15611 0.23764 0.24700 0.51280 0.21373 0.51371 0.25505 0.51333 0.25624 0.51153 0.24597 0.51069 0.29593 0.51172 0.25040 0.51103 0.21035 0.51585 0.24695 0.48598 0.15513 0.51494 0.23249 0.51188 0.20474 0.51597 0.25652 0.51605 0.25728 0.51574 0.25497 0.51686 0.25695 0.51660 0.25786 0.51024 0.26658 0.50716 0.25871 0.51037 0.26799 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.470027 -0.187861 -0.178384 -0.266104 -0.245462 0.409934 -0.628646 0.423043 -0.390713 -0.421700 -0.407722 -0.413408 -0.236139 -0.231998 -0.239538 -0.396749 -0.377208 0.435376 -0.810384 0.273465 0.231244 0.230428 0.242496 0.193381 0.237873 0.278626 0.237196 0.358892 0.252565 0.283381 0.227508 0.226671 0.229285 0.226187 0.225545 0.223173 0.234134 0.221640 0.00000 -4.47950761e-01 6.86689367e-01 -7.22179092e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1386 1.7454 -0.1836 2.0920 -101.7542 -108.5339 -108.8932 3.9818 -6.1926 1.8312 4.6396 -2.1402 -2.4994 3.9818 -6.1926 1.8312 29.1487 18.2353 -6.3021 -23.5330 -39.8933 15.5249 -9.9953 -1.3939 -6.5419 -13.5234 -6917.4144 -1087.0350 -792.6195 76.4687 5.3788 -49.1855 97.0454 96.5909 93.2551 -1378.2314 -1260.4101 -305.7743 24.1919 52.7919 -2.7568 0 -788.0701892 6.524E-9 4.223E-5 3.4494288,-1.5911621,-1.8582666,2.960339,-4.6040442,1.3614259 C01 [X(C17H19N1O1)] -0.4479508 0.6866894 -0.0722179 @ 0.000047606 -0.000028280 0.000020974 0.000017060 0.000016826 0.000220476 -0.000118286 -0.000054986 -0.000172312 -0.000003620 0.000007774 -0.000095403 0.000127675 0.000025278 0.000027901 -0.000007456 -0.000018930 -0.000018017 -0.000020395 -0.000029906 -0.000137264 -0.000057464 -0.000000576 -0.000017004 -0.000017567 0.000008426 -0.000021511 -0.000006722 -0.000004102 0.000007075 0.000064602 0.000023871 -0.000038229 0.000019437 -0.000001080 0.000026611 -0.000025913 -0.000018810 0.000029729 0.000024492 0.000018357 0.000028451 0.000029391 0.000002294 -0.000025342 -0.000076076 -0.000027496 0.000043558 -0.000040109 0.000023605 -0.000030747 0.000022261 -0.000010693 0.000028955 0.000082656 0.000001012 -0.000015832 0.000001256 0.000033867 0.000011223 0.000059728 0.000019974 0.000017122 -0.000033038 -0.000003176 -0.000006964 -0.000006973 -0.000025140 0.000021393 0.000002593 0.000016493 0.000026199 -0.000007382 -0.000015289 0.000016818 0.000039513 -0.000002503 0.000025086 -0.000006210 0.000014868 -0.000008047 -0.000049256 0.000034526 0.000005011 -0.000000727 -0.000014687 0.000003754 0.000003303 0.000007063 -0.000002433 -0.000001584 0.000003480 0.000002566 0.000007991 0.000010491 0.000002571 -0.000000683 0.000002811 0.000006828 0.000003884 -0.000001084 -0.000015119 0.000005620 0.000000194 0.000016192 -0.000030916 -0.000010513 0.000008335 -0.000021810 0.000001836 0.000005384 -0.000026881 -0.000005795 0.000002010 234.18799999999987 AuxInfo=1/0/N:19,7,15,13,14,9,10,16,17,11,12,18,6,8,4,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s4;s2;s5;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s18;s3;s4;s5;s7;s7;s7;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288916 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,7,15,13,14,9,10,16,17,11,12,18,6,8,4,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s4;s2;s5;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s18;s3;s4;s5;s7;s7;s7;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14185.inp" -scrdir="/scratch/" chk=000288916-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288916 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000059 0.090606 0.028086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.004586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.8050985390 228 532 228 68 68 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 38 38 38 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 0 234.18799999999987 AuxInfo=1/0/N:19,7,15,13,14,9,10,16,17,11,12,18,6,8,4,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s4;s2;s5;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s18;s3;s4;s5;s7;s7;s7;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778510 0.000000 2.447886 1.499733 0.000000 3.335207 1.504014 1.542501 0.000000 1.472841 2.593543 1.528691 2.687824 0.000000 3.576955 2.590180 2.679619 1.499412 3.183401 0.000000 4.985227 1.483484 2.546709 2.548582 3.826913 3.809594 0.000000 2.432185 3.389310 2.520257 3.951017 1.524140 4.634463 4.278423 0.000000 4.148738 2.978568 3.406213 2.547871 3.519875 1.418500 4.267404 4.813900 0.000000 4.008240 3.885101 3.682138 2.521686 4.105142 1.420980 4.982767 5.623808 2.446150 0.000000 3.757948 3.413073 3.135198 4.438216 2.539491 5.185211 4.031647 1.418022 5.122164 6.382887 0.000000 2.747128 4.670100 3.572039 5.048611 2.566885 5.734068 5.449091 1.413779 6.032195 6.528176 2.439370 0.000000 4.979981 4.390898 4.716965 3.840494 4.608889 2.456724 5.658419 5.902087 1.412446 2.821739 6.263744 7.029487 0.000000 4.862437 5.051320 4.920465 3.825209 5.069362 2.461239 6.217385 6.578338 2.826938 1.412622 7.329918 7.457920 2.445333 0.000000 5.295261 5.259213 5.348398 4.344345 5.284679 2.845233 6.505222 6.702072 2.452647 2.449830 7.281330 7.685019 1.414696 1.414818 0.000000 4.883136 4.695158 4.429715 5.787844 3.842895 6.593633 5.053117 2.455629 6.504594 7.781655 1.410941 2.817774 7.612903 8.728255 8.656318 0.000000 4.158501 5.671985 4.747896 6.267123 3.860782 7.032827 6.238970 2.451378 7.241364 7.901973 2.812187 1.413355 8.253313 8.836934 8.998610 2.430941 0.000000 5.069959 5.709821 5.124746 6.606725 4.386937 7.427603 6.095239 2.863167 7.469990 8.477654 2.464904 2.468466 8.534169 9.427324 9.455402 1.419711 1.417929 0.000000 6.546336 7.111261 6.601944 8.080465 5.906478 8.929321 7.349006 4.382652 8.928575 9.995685 3.859182 3.863339 9.976191 10.940004 10.933588 2.558477 2.558904 1.519764 0.000000 2.800993 2.234357 1.101410 2.249076 2.217286 3.562024 2.710987 2.784963 4.454243 4.360869 3.452766 3.515431 5.754415 5.682918 6.277202 4.540347 4.587799 5.044420 6.454022 0.000000 4.002165 2.225556 2.223605 1.102400 3.562308 2.197672 2.693182 4.741558 3.426389 2.748477 5.254892 5.710195 4.610268 4.134038 4.898576 6.533117 6.904019 7.286747 8.728129 2.455303 0.000000 2.128002 2.663337 2.150502 2.816090 1.109525 2.862492 4.065384 2.163502 2.764463 3.901342 2.787636 3.322974 3.748213 4.649953 4.589213 4.139330 4.516030 4.869306 6.356914 3.102594 3.862026 0.000000 5.298938 2.113485 2.997699 3.433829 4.020327 4.669919 1.104006 4.068477 4.959696 5.915086 3.517628 5.193020 6.349969 7.122386 7.312040 4.314384 5.757680 5.406295 6.542609 3.056096 3.700043 4.296238 0.000000 5.113431 2.184887 2.732570 2.727028 4.185165 4.147409 1.114555 4.662142 4.904467 5.097534 4.631264 5.646796 6.280997 6.434693 6.943675 5.589360 6.453045 6.452489 7.688575 2.492568 2.453355 4.643120 1.797984 0.000000 5.844726 2.115603 3.437057 3.013877 4.678728 4.014461 1.103925 5.228643 4.315555 5.169228 4.878231 6.468099 5.617429 6.299280 6.493503 5.888561 7.256267 7.029702 8.245870 3.730157 3.074924 4.722112 1.794365 1.801068 0.000000 4.364037 2.569246 3.304946 2.741218 3.395970 2.163751 3.792521 4.438521 1.095300 3.430031 4.459740 5.768331 2.191827 3.921901 3.452927 5.788116 6.844568 6.879419 8.281964 4.378968 3.712259 2.562084 4.310184 4.623371 3.812551 0.000000 4.131770 4.217749 3.811987 2.722426 4.419438 2.183096 5.132045 5.898736 3.441531 1.097720 6.762763 6.665057 3.919398 2.177460 3.442880 8.123927 8.044177 8.715766 10.225522 4.230242 2.554583 4.478097 6.102150 5.005142 5.396235 4.334336 0.000000 0.991290 3.842534 2.647086 3.050956 2.012484 2.973950 5.125379 3.286825 3.657220 3.151984 4.509019 3.735311 4.352068 3.936231 4.474566 5.730614 5.146734 6.020339 7.509200 3.132799 3.672665 2.344048 5.621008 5.234609 5.865066 4.107885 3.288923 0.000000 4.146376 2.818341 3.028578 4.045684 2.729778 4.732121 3.421418 2.178383 4.508446 6.049486 1.096827 3.433117 5.681794 6.967682 6.814283 2.177930 3.909012 3.455748 4.735198 3.558440 4.909321 2.673711 2.925500 4.227153 4.103233 3.698293 6.531105 4.716047 0.000000 2.332077 5.090376 3.783094 5.153570 2.761749 5.736389 5.959905 2.163251 6.180783 6.307296 3.425231 1.093390 7.083329 7.192281 7.547333 3.911089 2.187848 3.461638 4.745170 3.660572 5.734538 3.586127 5.868789 6.030760 6.986161 6.108028 6.339997 3.288837 4.328999 0.000000 5.702535 5.017642 5.469496 4.720898 5.220755 3.446956 6.250014 6.355601 2.175334 3.917666 6.553583 7.508848 1.095945 3.439169 2.179131 7.826266 8.640250 8.804812 10.183119 6.548052 5.553972 4.231138 6.829797 6.995174 6.137789 2.526008 5.015302 5.173268 5.907209 7.651737 0.000000 5.518101 6.020623 5.778109 4.697630 5.929962 3.451917 7.130587 7.441652 3.922892 2.176945 8.288129 8.209445 3.439958 1.095967 2.180510 9.676033 9.610350 10.296363 11.811019 6.434643 4.840667 5.599456 8.069947 7.237887 7.218092 5.017786 2.503967 4.541612 7.986986 7.829030 4.346843 0.000000 6.183405 6.328029 6.416848 5.440058 6.253089 3.940971 7.572381 7.633171 3.445815 3.443181 8.209709 8.571171 2.182702 2.181700 1.095739 9.558445 9.870900 10.339710 11.798108 7.349305 5.974613 5.507761 8.364939 8.029617 7.517360 4.361908 4.347927 5.352555 7.746560 8.399510 2.513285 2.513630 0.000000 5.869099 5.134144 5.151209 6.389963 4.712007 7.197011 5.304831 3.445871 6.985912 8.468982 2.173227 3.915098 8.090283 9.399838 9.234324 1.097351 3.427967 2.178558 2.761272 5.299327 7.128465 4.872671 4.427419 5.934750 6.007998 6.147016 8.865099 6.665850 2.501558 5.008380 8.204264 10.392306 10.123271 0.000000 4.770751 6.666088 5.634811 7.151884 4.738559 7.904840 7.213981 3.440841 8.178405 8.666175 3.909564 2.173724 9.143175 9.580045 9.801590 3.427694 1.097399 2.176011 2.761160 5.372110 7.727628 5.437613 6.748785 7.333864 8.257352 7.849257 8.734990 5.753900 5.006391 2.516072 9.552060 10.283697 10.645665 4.338151 0.000000 6.864445 7.722029 7.063802 8.585676 6.406004 9.495665 7.917891 4.903938 9.624447 10.476374 4.617120 4.121185 10.689899 11.461220 11.561996 3.433125 2.726839 2.182211 1.104530 6.770677 9.148963 6.988181 7.145571 8.121061 8.874085 9.053479 10.607105 7.850701 5.568334 4.834212 10.970836 12.275858 12.440223 3.757660 2.520003 0.000000 6.976344 7.732861 7.245084 8.691093 6.376379 9.400046 8.097274 4.877530 9.266534 10.463839 4.350701 4.356988 10.206528 11.302866 11.186557 3.086609 3.090405 2.179266 1.107761 7.220761 9.424992 6.688025 7.311308 8.527303 8.953348 8.605995 10.773777 7.922927 5.182561 5.194517 10.316985 12.179051 11.984288 3.192171 3.198031 1.780753 0.000000 7.205983 7.221433 6.907766 8.332313 6.397081 9.259744 7.266050 4.904586 9.229055 10.408608 4.118189 4.620174 10.334786 11.399169 11.368286 2.727156 3.431721 2.182561 1.104678 6.743792 8.943464 6.814350 6.349973 7.631450 8.091734 8.493934 10.649796 8.141882 4.821857 5.575721 10.512922 12.313021 12.259975 2.522440 3.755122 1.787394 1.780886 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,7,15,13,14,9,10,16,17,11,12,18,6,8,4,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s4;s2;s5;s6;s6;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s18;s3;s4;s5;s7;s7;s7;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8212588 0.1764705 0.1657579 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= 11628 NPrTT= 59109 LenC2= 10216 LenP2D= 32862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.779920751642 -787.878564121702 -0.098643370060 -788.049824314043 -0.171260192341 -788.062683416892 -0.012859102849 -788.069400721220 -0.006717304329 -788.070131361415 -0.000730640195 -788.070149129526 -0.000017768110 -788.070152530684 -0.000003401158 -788.070147085506 0.000005445178 -788.070147172739 -0.000000087232 -788.070147287248 -0.000000114509 -788.070147384954 -0.000000097706 -788.070147390685 -0.000000005732 -788.070147390832 -0.000000000146 -788.070147390898 -0.000000000066 -788.070147390891 0.000000000006 -788.070147391 16 7.839728455666e+02 -4.496186280824e+03 1.592338189328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790259. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.03D+02 7.90D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.03D+01 1.69D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.03D-01 5.40D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.03D-05 9.32D-04. 75 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 9.99D-09 8.86D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 7.33D-13 5.05D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.89D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.722 -23.058 154.649 -0.888 13.349 158.040 408.295 -51.510 277.406 -6.050 51.879 324.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3007.300S 2018-04-14T00:51:37.000+02:00 -18.75714 -14.01181 -9.95281 -9.94169 -9.93614 -9.92142 -9.92084 -9.91104 -9.91046 -9.90891 -9.90858 -9.90509 -9.90365 -9.90222 -9.89332 -9.89301 -9.89145 -9.88866 -9.88564 -0.92721 -0.89180 -0.77906 -0.76858 -0.70719 -0.69884 -0.67704 -0.67093 -0.66122 -0.64127 -0.59315 -0.57462 -0.55107 -0.53915 -0.52935 -0.51517 -0.50228 -0.47372 -0.45905 -0.44000 -0.43349 -0.42112 -0.40606 -0.39776 -0.39298 -0.38903 -0.38478 -0.37485 -0.36829 -0.36471 -0.35970 -0.35837 -0.35027 -0.33414 -0.32996 -0.31137 -0.30616 -0.30415 -0.29874 -0.29390 -0.28744 -0.28335 -0.26872 -0.22993 -0.22400 -0.22113 -0.21260 -0.20454 -0.19079 -0.04549 -0.04200 -0.02738 -0.02209 0.03369 0.06482 0.07718 0.08210 0.09124 0.10112 0.10406 0.10469 0.10827 0.11375 0.12518 0.13076 0.13175 0.14093 0.14323 0.14883 0.15744 0.15819 0.16287 0.16715 0.16964 0.17092 0.18122 0.18941 0.19360 0.20179 0.20841 0.21533 0.21615 0.22065 0.22876 0.23745 0.24753 0.25422 0.25514 0.26411 0.26778 0.27199 0.27624 0.28317 0.29009 0.29882 0.30815 0.32534 0.33453 0.33827 0.34517 0.35054 0.35530 0.35932 0.36544 0.36677 0.36843 0.37348 0.37571 0.38209 0.38857 0.39230 0.39953 0.40018 0.40628 0.41389 0.41647 0.42254 0.42849 0.43078 0.44089 0.44496 0.44964 0.45665 0.47218 0.48301 0.49404 0.49819 0.51039 0.51956 0.52842 0.54855 0.55563 0.57822 0.58645 0.59360 0.61724 0.63049 0.63834 0.64727 0.65191 0.65734 0.66812 0.67638 0.70108 0.71423 0.72993 0.76267 0.77431 0.78827 0.80572 0.83311 0.83630 0.85004 0.88159 0.90376 0.91011 0.92266 0.94100 0.96147 0.97156 0.98494 1.00189 1.01220 1.02122 1.03599 1.05199 1.05527 1.06545 1.07746 1.08571 1.09543 1.10404 1.11142 1.12846 1.14652 1.16226 1.18790 1.21728 1.24738 1.26783 1.28529 1.29232 1.31899 1.36416 1.40529 1.45157 1.48203 1.49986 1.50314 1.75614 22.30146 22.36987 22.50329 22.53858 22.55087 22.55451 22.58929 22.59306 22.62177 22.63441 22.66656 22.67714 22.68509 22.69800 22.72630 22.77364 22.80340 31.51274 41.54276 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.469980 -0.187848 -0.178333 -0.266135 -0.245706 0.410120 -0.628654 0.423194 -0.390849 -0.421683 -0.407770 -0.413294 -0.236117 -0.232052 -0.239541 -0.396803 -0.377219 0.435419 -0.810359 0.273454 0.231223 0.230498 0.242489 0.193363 0.237888 0.278635 0.237174 0.358905 0.252567 0.283295 0.227485 0.226696 0.229285 0.226177 0.225539 0.223172 0.234129 0.221635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.111075 -0.187848 0.095122 -0.034912 -0.015207 0.410120 0.045086 0.423194 -0.112214 -0.184509 -0.155203 -0.129999 -0.008631 -0.005356 -0.010256 -0.170626 -0.151679 0.435419 -0.131424 0.00000 4.31286258e-01 6.62372503e-01 -2.30145060e-01 2.61721696e+02 -2.30582515e+01 1.54649452e+02 -8.88070427e-01 1.33485813e+01 1.58039543e+02 -36.2008 -10.6219 -0.0006 -0.0003 0.0003 1.6788 4.9640 16.4160 27.6648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.9170 16.0761 27.5865 33.6163 54.9547 69.1290 119.6078 139.1470 172.4160 190.7936 199.0376 230.8244 241.3972 308.5338 321.7990 348.0811 361.3368 368.2648 390.1329 406.3596 407.2751 423.8611 475.5314 520.3667 535.8796 567.4458 615.3427 625.3458 636.8115 708.8213 715.0113 732.3269 756.8907 779.2027 797.8805 821.7519 845.9557 858.3953 862.8735 872.8675 925.1408 947.1958 962.7449 976.0152 985.3078 985.6222 988.4983 994.2732 1003.2845 1015.8537 1024.8092 1046.8514 1047.4105 1054.4410 1077.2093 1103.1683 1120.4464 1130.2152 1144.2221 1159.5114 1171.3468 1181.8463 1191.7150 1194.2392 1220.3582 1227.2959 1247.2420 1264.3902 1309.7952 1311.5388 1353.6789 1367.1523 1375.9500 1384.5856 1394.1583 1395.3434 1404.0747 1425.4515 1443.2134 1467.4302 1469.1972 1471.5048 1472.7459 1484.6220 1509.1166 1584.6524 1588.5014 1613.7588 1626.5237 2909.7405 2971.9548 2979.3962 3039.4212 3040.0621 3052.4602 3065.0880 3080.7955 3089.7668 3112.4111 3112.4286 3118.9930 3126.5787 3137.5946 3138.8858 3151.2966 3164.1012 3173.5595 3556.0744 1.0219 4.2798 4.1726 4.2583 4.2212 4.5177 3.6219 3.6344 4.0479 1.4193 3.1338 3.5797 2.5091 3.2165 3.1710 1.4244 3.2613 3.8224 3.4779 2.8880 2.8670 3.6051 3.8299 2.9538 3.9735 4.4013 6.4252 4.4778 6.8853 2.0874 3.3519 2.8376 3.3119 2.1696 4.5412 1.5815 3.7921 1.3240 1.2652 3.0268 1.4468 1.8697 1.3808 2.1162 1.3636 1.3608 5.9763 2.5665 1.3172 2.8623 2.1141 1.5582 1.4935 1.8430 1.5877 2.5529 1.3143 1.4936 1.7240 1.4974 1.0588 1.1172 1.1490 2.4675 3.1814 1.4154 1.4299 1.3732 1.2778 1.4383 1.5471 2.0706 3.8374 3.4484 2.0090 1.2267 3.0620 1.3639 2.0143 1.0571 1.0494 1.0523 1.0936 2.4768 2.7700 6.3094 6.0766 6.1044 6.3730 1.0487 1.0385 1.0831 1.0849 1.0815 1.0951 1.0893 1.0996 1.1020 1.0875 1.0874 1.0900 1.0863 1.0965 1.0918 1.0951 1.1012 1.0938 1.0660 0.0008 0.0007 0.0019 0.0028 0.0075 0.0127 0.0305 0.0415 0.0709 0.0304 0.0731 0.1124 0.0861 0.1804 0.1935 0.1017 0.2509 0.3054 0.3119 0.2810 0.2802 0.3816 0.5103 0.4712 0.6723 0.8350 1.4334 1.0317 1.6451 0.6179 1.0096 0.8966 1.1179 0.7761 1.7033 0.6292 1.5989 0.5748 0.5550 1.3587 0.7296 0.9884 0.7541 1.1877 0.7799 0.7789 3.4406 1.4949 0.7812 1.7403 1.3081 1.0061 0.9654 1.2073 1.0855 1.8305 0.9721 1.1241 1.3299 1.1862 0.8559 0.9194 0.9614 2.0734 2.7915 1.2561 1.3106 1.2935 1.2915 1.4576 1.6704 2.2802 4.2805 3.8950 2.3007 1.4072 3.5566 1.6328 2.4719 1.3411 1.3345 1.3425 1.3975 3.2164 3.7169 9.3349 9.0341 9.3663 9.9338 5.2311 5.4041 5.6644 5.9048 5.8889 6.0116 6.0294 6.1493 6.1984 6.2070 6.2062 6.2475 6.2568 6.3601 6.3378 6.4076 6.4953 6.4904 7.9425 0.5439 0.0381 0.4821 0.1039 0.2302 0.2556 0.8811 2.7007 2.7482 1.0429 1.6889 7.4921 1.1746 7.3881 5.7740 88.7470 18.7214 3.4096 6.8612 1.0320 0.5144 1.4883 17.5045 11.8874 12.4488 12.8202 0.0748 3.6716 0.0163 39.7406 3.0387 39.4289 7.8381 47.5534 1.9666 36.9669 9.4457 1.6662 0.5086 2.3315 3.3976 4.2709 3.2902 15.7484 1.2451 0.0621 0.1747 24.5928 1.3265 6.4639 6.9614 18.1800 14.9958 21.6264 6.5634 28.3198 5.9230 10.6193 9.0929 43.4073 0.3030 1.9157 10.2754 17.0840 0.4669 3.6217 0.4227 9.3030 4.6405 5.9443 12.8329 12.8054 0.6638 1.1669 7.1043 8.4969 2.8861 6.7618 11.0705 11.3665 5.3870 12.3222 16.8577 22.4448 42.4699 0.1902 1.5287 16.3229 0.3708 96.6488 45.6868 15.6353 13.1719 31.3332 24.8234 26.2959 18.9174 26.3995 10.0130 14.1738 29.3764 0.3850 14.2198 20.9766 23.4690 25.5893 3.0463 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