Gaussian 09 GINC-KIMIK2065 CBGUSER 000259168 EM64L-G09RevD.01 21-Feb-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 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13070.inp" -scrdir="/scratch/" chk=000259168.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259168 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 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 7 17 8 18 11 17 19 12 18 20 6 7 13 8 14 9 10 11 15 12 16 21 22 23 24 16 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3805 1.4543 1.3805 1.4543 1.5 1.4878 1.4901 1.5 1.4878 1.4901 1.4162 1.438 1.4283 1.438 1.4283 1.3833 1.3833 1.5035 1.4244 1.5035 1.4244 1.1133 1.1169 1.1133 1.1169 1.3727 1.0908 1.3727 1.0908 1.0888 1.0888 1.1082 1.1099 1.1082 1.1099 1.1037 1.1002 1.1031 1.1037 1.1002 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 8 11 11 17 12 12 18 6 6 7 5 5 8 1 1 5 2 2 6 7 7 11 8 8 12 3 3 3 9 9 21 4 4 4 10 10 23 5 5 16 6 6 15 9 9 14 10 10 13 1 1 1 3 3 29 2 2 2 4 4 31 3 3 3 33 33 34 4 4 4 36 36 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 17 19 19 18 20 20 7 13 13 8 14 14 5 9 9 6 10 10 11 15 15 12 16 16 9 21 22 21 22 22 10 23 24 23 24 24 16 25 25 15 26 26 14 27 27 13 28 28 3 29 30 29 30 30 4 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.641 115.6411 111.4385 111.3235 110.7596 111.4384 111.3235 110.7598 116.8695 120.5116 122.6189 116.8695 120.5116 122.6189 114.4709 122.97 122.5568 114.4709 122.9701 122.5567 120.7699 118.872 120.3446 120.7697 118.8721 120.3446 110.6681 113.4637 106.206 109.6947 109.4556 107.1812 110.668 113.4638 106.2061 109.6946 109.4556 107.1812 120.5491 117.8904 121.5579 120.5491 117.8903 121.558 120.6254 118.7378 120.636 120.6253 118.7379 120.6359 109.8536 106.5091 101.5087 115.4763 110.3403 112.1383 109.8534 106.5091 101.5088 115.4763 110.3404 112.1383 108.7731 115.1382 109.0795 108.3034 106.5248 108.6812 108.7731 115.1383 109.0795 108.3033 106.5248 108.6811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 18 18 8 8 8 17 17 17 19 19 19 11 11 11 19 19 19 11 11 11 17 17 17 18 18 18 20 20 20 12 12 12 20 20 20 12 12 12 18 18 18 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 1 1 5 5 2 2 6 6 7 7 7 15 15 15 7 7 11 11 8 8 8 16 16 16 8 8 12 12 5 5 25 25 6 6 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 7 7 17 17 17 8 8 18 18 18 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 15 15 15 15 5 9 3 29 30 6 10 4 31 32 9 21 22 9 21 22 1 29 30 1 29 30 33 34 35 33 34 35 10 23 24 10 23 24 2 31 32 2 31 32 36 37 38 36 37 38 8 14 8 14 1 9 1 9 16 25 16 25 2 10 2 10 15 26 15 26 11 15 11 15 12 16 12 16 3 21 22 3 21 22 14 27 14 27 4 23 24 4 23 24 13 28 13 28 10 28 10 28 9 27 9 27 165.5573 -14.9835 46.4805 -79.252 163.2667 165.5575 -14.9833 46.4804 -79.252 163.2667 44.7607 -79.0465 163.4694 168.9591 45.1519 -72.3322 -62.4009 58.0439 -173.5065 173.0834 -66.4718 61.9778 58.9631 -62.7656 174.7763 -176.4559 61.8155 -60.6426 44.7613 -79.0457 163.47 168.9599 45.1528 -72.3314 -62.4012 58.0435 -173.5068 173.083 -66.4723 61.9773 58.9631 -62.7655 174.7764 -176.4558 61.8156 -60.6425 179.8707 -0.2004 -0.2003 179.7287 -179.297 1.2412 0.7755 -178.6862 -0.6207 179.9591 179.3042 -0.116 -179.2972 1.2411 0.7755 -178.6862 -0.6206 179.9591 179.3041 -0.1161 -2.1767 179.1577 177.2394 -1.4262 -2.1765 179.1578 177.2395 -1.4261 -13.3061 112.6402 -130.0247 165.3398 -68.7138 48.6212 0.5513 -179.783 -178.1201 1.5456 -13.3067 112.6397 -130.0254 165.3393 -68.7143 48.6206 0.5512 -179.7831 -178.1202 1.5455 0.4543 -179.2051 179.8529 0.1935 0.4542 -179.2052 179.8529 0.1935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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= 12246 NPrTT= 62602 LenC2= 10534 LenP2D= 34006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00450 0.00500 0.00619 0.00753 0.01217 0.01440 0.01441 0.01573 0.01623 0.01678 0.01724 0.01744 0.01800 0.01825 0.01914 0.01920 0.02016 0.02048 0.02063 0.02119 0.02188 0.02214 0.04344 0.04379 0.05967 0.06519 0.06711 0.06733 0.06801 0.06801 0.07226 0.07289 0.07344 0.07468 0.09566 0.09607 0.10070 0.10128 0.11619 0.11706 0.11798 0.12007 0.15836 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16007 0.16136 0.16198 0.16441 0.16509 0.18570 0.18648 0.20679 0.20892 0.22487 0.22719 0.23776 0.24516 0.24691 0.24783 0.24997 0.25385 0.30377 0.31182 0.31231 0.31429 0.31685 0.31878 0.31899 0.32199 0.32257 0.32359 0.32610 0.32688 0.32789 0.32847 0.33268 0.33278 0.33339 0.33346 0.33436 0.33556 0.33664 0.33771 0.34722 0.34748 0.34951 0.35040 0.35785 0.36522 0.37327 0.38083 0.38952 0.39785 0.40915 0.41240 0.43268 0.44846 0.45501 0.46938 0.47870 0.49271 0.50262 RFO step: Lambda=-3.30619873D-08. 1 2 0.00063834 0.00000043 0.00000406 0.00000405 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.66453 2.79326 2.66453 2.79326 2.78999 2.75008 2.77570 2.78999 2.75008 2.77570 2.72782 2.71920 2.70618 2.71920 2.70618 2.65253 2.65253 2.87808 2.70153 2.87808 2.70153 2.12204 2.09166 2.12204 2.09166 2.63582 2.06476 2.63582 2.06476 2.07357 2.07357 2.11773 2.08025 2.11773 2.08025 2.08790 2.11374 2.08741 2.08790 2.11374 2.08741 1.96923 1.96923 1.94775 2.00789 2.01772 1.94775 2.00789 2.01772 2.06005 2.09270 2.13042 2.06005 2.09270 2.13042 2.02432 2.13163 2.12724 2.02432 2.13163 2.12724 2.11178 2.06914 2.10195 2.11178 2.06914 2.10195 1.92387 1.95437 1.89126 1.92096 1.90962 1.86216 1.92387 1.95437 1.89126 1.92096 1.90962 1.86216 2.09274 2.07457 2.11582 2.09274 2.07457 2.11581 2.12398 2.06821 2.09088 2.12398 2.06821 2.09088 1.93519 1.85579 1.84509 1.97655 1.92542 1.92016 1.93519 1.85579 1.84509 1.97655 1.92542 1.92016 1.90864 1.98656 1.91628 1.87936 1.88087 1.88902 1.90864 1.98656 1.91628 1.87936 1.88087 1.88902 2.87971 -0.26305 0.85809 -1.29741 2.94488 2.87971 -0.26305 0.85809 -1.29741 2.94488 0.78956 -1.35521 2.87881 3.13301 0.98824 -1.06092 -1.15827 0.92618 3.08694 2.78626 -1.41248 0.74828 0.99783 -1.10463 3.05810 -2.97432 1.20641 -0.91404 0.78956 -1.35521 2.87881 3.13301 0.98824 -1.06092 -1.15827 0.92618 3.08694 2.78626 -1.41248 0.74828 0.99783 -1.10463 3.05810 -2.97432 1.20641 -0.91405 -3.14055 0.00613 0.00613 -3.13037 -3.12155 0.02121 0.01484 -3.12559 -0.01842 3.13471 3.12848 -0.00158 -3.12155 0.02121 0.01484 -3.12559 -0.01842 3.13471 3.12848 -0.00158 -0.06114 3.10748 3.07922 -0.03535 -0.06114 3.10748 3.07922 -0.03535 -0.20089 1.96332 -2.27899 2.91317 -1.20581 0.83507 0.02260 -3.13574 -3.09212 0.03272 -0.20089 1.96332 -2.27899 2.91317 -1.20581 0.83507 0.02260 -3.13574 -3.09212 0.03272 0.00405 -3.12058 3.13383 0.00920 0.00405 -3.12058 3.13383 0.00920 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00003 -0.00001 0.00006 0.00001 0.00011 -0.00028 -0.00019 0.00001 0.00011 -0.00028 -0.00019 0.00025 0.00037 0.00031 0.00015 0.00027 0.00021 0.00011 -0.00005 0.00020 0.00005 0.00025 0.00037 0.00031 0.00015 0.00027 0.00021 0.00011 -0.00005 0.00020 0.00005 0.00000 0.00016 -0.00006 0.00009 0.00000 0.00016 -0.00006 0.00009 -0.00005 -0.00007 -0.00005 -0.00007 0.00017 0.00009 0.00020 0.00017 0.00009 0.00020 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00006 0.00006 0.00003 -0.00004 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00005 0.00006 -0.00003 -0.00005 0.00006 -0.00003 -0.00012 -0.00012 -0.00014 -0.00025 -0.00042 -0.00014 -0.00025 -0.00042 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00010 -0.00002 -0.00007 0.00010 -0.00002 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00003 -0.00001 -0.00007 0.00002 -0.00006 0.00010 0.00003 -0.00001 -0.00007 0.00002 -0.00006 0.00010 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00008 -0.00013 0.00004 -0.00002 0.00001 0.00002 0.00008 -0.00013 0.00004 -0.00002 -0.00009 -0.00008 0.00003 -0.00004 0.00013 0.00006 -0.00009 -0.00008 0.00003 -0.00004 0.00013 0.00006 0.00001 -0.00022 0.00050 0.00063 0.00060 0.00001 -0.00022 0.00050 0.00063 0.00060 -0.00034 -0.00037 -0.00044 -0.00136 -0.00140 -0.00146 -0.00018 -0.00023 -0.00032 0.00076 0.00071 0.00063 -0.00055 -0.00039 -0.00044 -0.00149 -0.00132 -0.00137 -0.00034 -0.00037 -0.00044 -0.00136 -0.00140 -0.00146 -0.00018 -0.00023 -0.00032 0.00076 0.00071 0.00063 -0.00055 -0.00039 -0.00044 -0.00148 -0.00132 -0.00137 0.00010 0.00009 0.00009 0.00009 -0.00008 0.00015 -0.00008 0.00016 -0.00018 -0.00012 -0.00018 -0.00012 -0.00008 0.00015 -0.00008 0.00016 -0.00018 -0.00012 -0.00018 -0.00012 -0.00024 -0.00006 -0.00049 -0.00031 -0.00024 -0.00006 -0.00049 -0.00031 0.00047 0.00048 0.00058 0.00029 0.00030 0.00039 0.00023 0.00010 0.00040 0.00028 0.00047 0.00048 0.00058 0.00029 0.00030 0.00039 0.00023 0.00010 0.00040 0.00028 0.00002 0.00014 -0.00004 0.00009 0.00002 0.00014 -0.00004 0.00009 2.66449 2.79319 2.66449 2.79319 2.79016 2.75017 2.77590 2.79016 2.75017 2.77590 2.72781 2.71918 2.70621 2.71918 2.70621 2.65259 2.65259 2.87810 2.70150 2.87810 2.70150 2.12203 2.09164 2.12203 2.09164 2.63584 2.06475 2.63584 2.06475 2.07358 2.07358 2.11778 2.08024 2.11778 2.08024 2.08785 2.11380 2.08738 2.08785 2.11380 2.08738 1.96911 1.96911 1.94761 2.00765 2.01730 1.94761 2.00765 2.01730 2.06010 2.09270 2.13037 2.06010 2.09270 2.13037 2.02441 2.13161 2.12716 2.02441 2.13161 2.12716 2.11181 2.06917 2.10188 2.11181 2.06917 2.10188 1.92391 1.95436 1.89119 1.92097 1.90956 1.86226 1.92391 1.95436 1.89119 1.92097 1.90956 1.86226 2.09270 2.07462 2.11581 2.09270 2.07462 2.11581 2.12400 2.06819 2.09088 2.12400 2.06819 2.09088 1.93521 1.85581 1.84517 1.97642 1.92546 1.92014 1.93521 1.85581 1.84517 1.97642 1.92546 1.92014 1.90855 1.98647 1.91631 1.87932 1.88099 1.88908 1.90855 1.98647 1.91631 1.87932 1.88099 1.88908 2.87972 -0.26327 0.85859 -1.29678 2.94548 2.87972 -0.26327 0.85859 -1.29678 2.94548 0.78922 -1.35558 2.87837 3.13164 0.98684 -1.06239 -1.15845 0.92594 3.08662 2.78702 -1.41177 0.74891 0.99727 -1.10502 3.05766 -2.97580 1.20509 -0.91541 0.78922 -1.35558 2.87838 3.13164 0.98684 -1.06239 -1.15845 0.92594 3.08662 2.78702 -1.41177 0.74891 0.99727 -1.10502 3.05766 -2.97580 1.20509 -0.91541 -3.14046 0.00623 0.00622 -3.13028 -3.12163 0.02136 0.01476 -3.12544 -0.01860 3.13459 3.12830 -0.00171 -3.12163 0.02136 0.01476 -3.12544 -0.01860 3.13459 3.12830 -0.00171 -0.06139 3.10741 3.07873 -0.03566 -0.06139 3.10741 3.07873 -0.03566 -0.20042 1.96380 -2.27842 2.91345 -1.20551 0.83546 0.02283 -3.13564 -3.09172 0.03300 -0.20042 1.96380 -2.27842 2.91345 -1.20551 0.83546 0.02283 -3.13564 -3.09172 0.03300 0.00406 -3.12044 3.13379 0.00929 0.00406 -3.12044 3.13379 0.00929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002641 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246684e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 7 17 8 18 11 17 19 12 18 20 6 7 13 8 14 9 10 11 15 12 16 21 22 23 24 16 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 1.41 1.4781 1.41 1.4781 1.4764 1.4553 1.4688 1.4764 1.4553 1.4688 1.4435 1.4389 1.4321 1.4389 1.4321 1.4037 1.4037 1.523 1.4296 1.523 1.4296 1.1229 1.1069 1.1229 1.1069 1.3948 1.0926 1.3948 1.0926 1.0973 1.0973 1.1207 1.1008 1.1207 1.1008 1.1049 1.1185 1.1046 1.1049 1.1185 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 8 11 11 17 12 12 18 6 6 7 5 5 8 1 1 5 2 2 6 7 7 11 8 8 12 3 3 3 9 9 21 4 4 4 10 10 23 5 5 16 6 6 15 9 9 14 10 10 13 1 1 1 3 3 29 2 2 2 4 4 31 3 3 3 33 33 34 4 4 4 36 36 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 17 19 19 18 20 20 7 13 13 8 14 14 5 9 9 6 10 10 11 15 15 12 16 16 9 21 22 21 22 22 10 23 24 23 24 24 16 25 25 15 26 26 14 27 27 13 28 28 3 29 30 29 30 30 4 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.8284 112.8284 111.5978 115.0437 115.607 111.5977 115.0437 115.607 118.032 119.9031 122.0642 118.032 119.9031 122.0642 115.9849 122.1334 121.8816 115.9849 122.1334 121.8816 120.9958 118.5528 120.4331 120.9958 118.5528 120.4331 110.2299 111.9773 108.3612 110.0626 109.4131 106.6938 110.2299 111.9773 108.3612 110.0626 109.4131 106.6939 119.905 118.8644 121.2273 119.905 118.8644 121.2273 121.6951 118.4995 119.7985 121.6951 118.4995 119.7985 110.8784 106.3289 105.7159 113.248 110.3183 110.0169 110.8784 106.3289 105.7159 113.248 110.3183 110.0169 109.357 113.8214 109.795 107.6793 107.7658 108.2328 109.357 113.8214 109.795 107.6793 107.7658 108.2328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 7 7 7 18 18 8 8 8 17 17 17 19 19 19 11 11 11 19 19 19 11 11 11 17 17 17 18 18 18 20 20 20 12 12 12 20 20 20 12 12 12 18 18 18 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 1 1 5 5 2 2 6 6 7 7 7 15 15 15 7 7 11 11 8 8 8 16 16 16 8 8 12 12 5 5 25 25 6 6 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 7 7 17 17 17 8 8 18 18 18 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 15 15 15 5 9 3 29 30 6 10 4 31 32 9 21 22 9 21 22 1 29 30 1 29 30 33 34 35 33 34 35 10 23 24 10 23 24 2 31 32 2 31 32 36 37 38 36 37 38 8 14 8 14 1 9 1 9 16 25 16 25 2 10 2 10 15 26 15 26 11 15 11 15 12 16 12 16 3 21 22 3 21 22 14 27 14 27 4 23 24 4 23 24 13 28 13 28 10 28 10 28 9 27 9 164.9952 -15.0714 49.1651 -74.3359 168.7294 164.9952 -15.0714 49.1651 -74.336 168.7294 45.2382 -77.648 164.9437 179.508 56.6219 -60.7864 -66.364 53.0659 176.8685 159.641 -80.9291 42.8734 57.1712 -63.2905 175.2162 -170.4158 69.1225 -52.3709 45.2382 -77.6479 164.9438 179.508 56.6219 -60.7864 -66.364 53.0659 176.8684 159.641 -80.929 42.8735 57.1712 -63.2906 175.2161 -170.4159 69.1223 -52.371 -179.9405 0.3512 0.3512 -179.357 -178.8514 1.2151 0.8502 -179.0834 -1.0553 179.6055 179.2486 -0.0906 -178.8514 1.2151 0.8501 -179.0834 -1.0553 179.6055 179.2486 -0.0906 -3.5032 178.0453 176.4262 -2.0252 -3.5032 178.0454 176.4262 -2.0252 -11.5101 112.49 -130.5766 166.9123 -69.0875 47.8458 1.295 -179.6649 -177.1655 1.8747 -11.5102 112.4899 -130.5767 166.9122 -69.0877 47.8457 1.2949 -179.6649 -177.1655 1.8746 0.2319 -178.796 179.5552 0.5273 0.2319 -178.796 179.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.997607 0.000000 2.407926 7.366611 0.000000 7.366608 2.407925 9.130030 0.000000 2.370246 3.656634 4.187125 5.051803 0.000000 3.656635 2.370246 5.051806 4.187122 1.416217 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4.0347 0.0001 -0.0003 26.8692 -7.0965 -19.7726 4.0347 0.0001 -0.0003 -0.0009 -0.0062 4.9606 0.0003 -0.0023 -32.9687 -0.0013 -0.0025 6.9062 10.7854 -7006.9244 -1175.8273 -199.2114 -70.6474 -0.0148 -4.4978 0.0106 -0.0232 0.0148 -1470.4603 -1468.4641 -257.5143 -0.0008 -0.0060 2.0954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.121034 0.000000 2.415771 7.444453 0.000000 7.444453 2.415771 9.177796 0.000000 2.415896 3.733638 4.199929 5.087368 0.000000 3.733638 2.415896 5.087368 4.199928 1.443502 0.000000 1.410011 4.886918 2.774500 6.474192 1.438938 2.471150 0.000000 4.886918 1.410011 6.474192 2.774500 2.471150 1.438938 3.777638 0.000000 2.462479 5.097617 2.460565 7.049208 2.484826 2.860001 1.403659 4.298495 0.000000 5.097618 2.462479 7.049208 2.460565 2.860001 2.484825 4.298496 1.403659 5.159594 0.000000 2.941053 6.582355 1.476399 8.564261 3.882275 4.381953 2.547870 5.820229 1.523012 6.649269 0.000000 6.582356 2.941053 8.564261 1.476399 4.381953 3.882275 5.820230 2.547870 6.649269 1.523013 8.149642 0.000000 2.817521 4.242658 5.056714 4.911708 1.432051 2.489092 2.511806 2.833836 3.799054 2.466687 5.058221 3.854042 0.000000 4.242658 2.817520 4.911708 5.056713 2.489092 1.432051 2.833836 2.511805 2.466687 3.799054 3.854042 5.058220 3.795893 0.000000 3.748017 4.212164 3.790734 6.414749 2.847493 2.447036 2.435616 3.775895 1.429590 4.931717 2.563011 6.301854 4.279437 1.394816 0.000000 4.212165 3.748017 6.414750 3.790734 2.447037 2.847493 3.775896 2.435616 4.931718 1.429590 6.301854 2.563011 1.394816 4.279437 5.109640 0.000000 1.478132 7.271754 1.455279 8.795828 3.710243 4.862272 2.406287 6.140993 2.755889 6.490211 2.424731 7.992533 4.267219 5.034939 4.173492 5.658170 0.000000 7.271754 1.478132 8.795828 1.455279 4.862272 3.710243 6.140993 2.406287 6.490210 2.755889 7.992533 2.424731 5.034940 4.267219 5.658169 4.173493 8.495141 0.000000 3.733640 8.866468 1.468837 10.639789 5.666446 6.534629 4.239015 7.933019 3.808678 8.515813 2.484594 10.030061 6.473365 6.251611 5.024282 7.846105 2.474473 10.236724 0.000000 8.866468 3.733640 10.639789 1.468837 6.534629 5.666446 7.933019 4.239015 8.515813 3.808678 10.030060 2.484594 6.251612 6.473364 7.846104 5.024282 10.236724 2.474473 12.102007 0.000000 3.604767 6.998464 2.163709 9.086549 4.506507 4.904634 3.233246 6.325015 2.180352 7.209060 1.122934 8.698278 5.693851 4.252424 2.938220 6.911758 2.868553 8.377626 2.770002 10.544163 0.000000 3.810023 6.871524 2.105811 8.910604 4.533430 4.837233 3.317129 6.248078 2.159937 7.173479 1.106861 8.632548 5.765730 4.110382 2.778564 6.943468 3.354528 8.330200 2.738043 10.357894 1.788912 0.000000 6.998465 3.604766 9.086550 2.163708 4.904635 4.506506 6.325016 3.233246 7.209060 2.180353 8.698278 1.122934 4.252425 5.693849 6.911757 2.938221 8.377627 2.868552 10.544164 2.770001 9.152249 9.280513 0.000000 6.871525 3.810024 8.910605 2.105811 4.837233 4.533430 6.248079 3.317129 7.173480 2.159937 8.632548 1.106861 4.110382 5.765730 6.943468 2.778563 8.330201 3.354528 10.357895 2.738043 9.280513 9.082316 1.788912 0.000000 2.457337 5.335003 4.845349 5.898449 2.180658 3.471875 2.736017 3.926431 4.135031 3.461561 5.156738 4.734229 1.092624 4.666651 4.909442 2.172449 3.861602 6.099256 6.163218 7.181791 5.803511 5.933514 5.036186 4.849614 0.000000 5.335003 2.457336 5.898449 4.845348 3.471874 2.180658 3.926430 2.736017 3.461561 4.135030 4.734229 5.156738 4.666651 1.092624 2.172449 4.909441 6.099255 3.861600 7.181791 6.163217 5.036185 4.849614 5.803509 5.933515 5.615509 0.000000 4.633789 4.861999 4.162339 7.175534 3.944671 3.443168 3.422517 4.668573 2.178244 5.910913 2.747106 7.214506 5.376654 2.161186 1.097285 6.182517 4.802117 6.301921 5.174375 8.562700 2.899151 2.648370 7.833885 7.885716 5.988263 2.506645 0.000000 4.862000 4.633789 7.175535 4.162339 3.443169 3.944671 4.668574 3.422517 5.910914 2.178244 7.214506 2.747106 2.161186 5.376654 6.182517 1.097285 6.301922 4.802117 8.562701 5.174375 7.833886 7.885716 2.899153 2.648369 2.506645 5.988263 7.262632 0.000000 2.090977 7.343970 2.158970 8.947088 3.958974 5.008590 2.750916 6.268112 2.978264 6.657065 2.684160 8.147585 4.546580 5.119530 4.266752 5.883638 1.120657 8.521166 2.966126 10.380393 2.692246 3.746510 8.413142 8.600991 4.207743 6.140070 4.841762 6.541084 0.000000 2.068373 8.154260 2.107650 9.506034 4.478622 5.747630 3.303156 6.948116 3.805939 7.134119 3.383656 8.596759 4.763934 6.046186 5.232386 6.142760 1.100820 9.325320 2.632202 10.919162 3.823370 4.191798 8.955699 8.830717 4.130124 7.124054 5.865494 6.635999 1.819951 0.000000 7.343972 2.090977 8.947089 2.158970 5.008591 3.958975 6.268113 2.750916 6.657065 2.978265 8.147586 2.684160 5.119531 4.546580 5.883638 4.266753 8.521167 1.120657 10.380393 2.966125 8.413142 8.600991 2.692243 3.746510 6.140072 4.207742 6.541083 4.841763 8.409506 9.354066 0.000000 8.154261 2.068373 9.506034 2.107650 5.747630 4.478622 6.948116 3.303156 7.134118 3.805939 8.596758 3.383655 6.046186 4.763933 6.142759 5.232386 9.325320 1.100820 10.919161 2.632201 8.955698 8.830716 3.823369 4.191799 7.124054 4.130123 6.635997 5.865494 9.354064 10.197918 1.819951 0.000000 4.480671 9.119177 2.110456 10.964425 6.167552 6.883123 4.772342 8.290409 4.126251 8.973540 2.723175 10.470755 7.080767 6.440274 5.157505 8.413385 3.402652 10.539646 1.104867 12.420333 3.079687 2.509706 11.070499 10.784919 6.866606 7.284237 5.133419 9.180283 3.950051 3.625161 10.772409 11.140678 0.000000 4.286097 9.306653 2.176179 11.170782 6.186325 7.004607 4.752634 8.416780 4.229055 9.042526 2.843552 10.565493 7.026489 6.641835 5.369329 8.398392 2.883135 10.662335 1.118542 12.638203 2.667258 3.210781 11.000320 10.977225 6.727932 7.534712 5.420324 9.128426 2.956601 3.082848 10.708431 11.338211 1.795129 0.000000 3.927395 9.504593 2.115791 11.113493 6.100656 7.125118 4.727443 8.469226 4.575617 8.901109 3.424999 10.396153 6.701893 7.018267 5.881560 8.085561 2.692052 10.831804 1.104608 12.559522 3.796953 3.709738 10.895398 10.630833 6.226808 7.998936 6.142367 8.689686 3.321770 2.378455 10.981944 11.570869 1.784844 1.801235 0.000000 9.119177 4.480672 10.964426 2.110456 6.883123 6.167552 8.290409 4.772342 8.973541 4.126250 10.470755 2.723174 6.440274 7.080767 8.413385 5.157504 10.539646 3.402652 12.420333 1.104867 11.070499 10.784919 3.079685 2.509706 7.284236 6.866606 9.180284 5.133418 10.772408 11.140678 3.950050 3.625161 12.735695 13.026825 12.799138 0.000000 9.306654 4.286096 11.170783 2.176179 7.004607 6.186325 8.416780 4.752634 9.042525 4.229055 10.565492 2.843553 6.641836 7.026488 8.398390 5.369330 10.662336 2.883133 12.638203 1.118542 11.000319 10.977224 2.667259 3.210782 7.534714 6.727929 9.128425 5.420326 10.708430 11.338212 2.956599 3.082846 13.026825 13.107691 13.094892 1.795129 0.000000 9.504593 3.927396 11.113493 2.115791 7.125118 6.100655 8.469226 4.727443 8.901109 4.575617 10.396152 3.424999 7.018267 6.701892 8.085560 5.881559 10.831804 2.692053 12.559522 1.104608 10.895397 10.630832 3.796953 3.709738 7.998936 6.226807 8.689685 6.142367 10.981943 11.570870 3.321771 2.378455 12.799137 13.094891 13.078444 1.784844 1.801235 0.000000 1.1282300 0.1591777 0.1415866 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= 226 226 227 227 227 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= 12246 NPrTT= 62602 LenC2= 10508 LenP2D= 33840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.008374000555 -879.096161771329 -0.087787770774 -879.240145565316 -0.143983793987 -879.248177564661 -0.008031999344 -879.257008119804 -0.008830555144 -879.257606380584 -0.000598260780 -879.257626369955 -0.000019989371 -879.257631886254 -0.000005516299 -879.257835846589 -0.000203960335 -879.257836068370 -0.000000221781 -879.257836189559 -0.000000121188 -879.257836310561 -0.000000121003 -879.257836317708 -0.000000007146 -879.257836318001 -0.000000000293 -879.257836318060 -0.000000000060 -879.257836318105 -0.000000000045 -879.257836318 16 8.754798602031e+02 -5.087480709374e+03 1.813577675033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72785285e-06 -2.09854987e-05 -9.88057575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 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 0.001250407 -0.013991903 0.001026707 -0.001250949 0.013992268 0.001025779 0.007383166 0.000365706 -0.017176302 -0.007383244 -0.000366386 -0.017176443 0.009861865 -0.002494574 0.000676236 -0.009861919 0.002494348 0.000676357 -0.014308189 -0.006145122 -0.000499971 0.014308440 0.006144278 -0.000500194 0.002457503 0.008283370 0.000666807 -0.002458021 -0.008282485 0.000667264 0.007779959 -0.002249634 0.012070765 -0.007779527 0.002249768 0.012070628 0.020416067 -0.003606235 -0.000432753 -0.020417800 0.003605832 -0.000433377 0.011705757 -0.001280125 -0.000845314 -0.011703685 0.001280650 -0.000845656 -0.000407390 -0.002403964 0.018625463 0.000407674 0.002404294 0.018625627 -0.004976570 -0.003568585 0.016669261 0.004976512 0.003569989 0.016668370 0.003763992 -0.000284883 -0.003403184 -0.000852297 -0.002488352 -0.005420219 -0.003764101 0.000284910 -0.003403132 0.000852388 0.002488435 -0.005420435 0.000404388 -0.001503818 0.000037017 -0.000404312 0.001503986 0.000036929 0.001887734 0.005009665 0.000336436 -0.001887941 -0.005010005 0.000336629 0.004945860 0.003065934 -0.005670053 0.006622988 0.006934024 -0.005677246 -0.004945881 -0.003066259 -0.005670022 -0.006623016 -0.006934101 -0.005676735 -0.000398372 0.001453768 -0.000437940 0.000366602 0.001936613 -0.009775337 0.000498587 -0.001749631 -0.000769643 0.000398306 -0.001454077 -0.000437589 -0.000366501 -0.001937089 -0.009774965 -0.000498479 0.001749388 -0.000769769 0.020417800 0.007018837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.268668105186 -879.268681107782 -0.000013002596 -879.268680905757 0.000000202024 -879.268681228894 -0.000000323137 -879.268681236309 -0.000000007414 -879.268681238603 -0.000000002295 -879.268681238860 -0.000000000256 -879.268681238848 0.000000000012 -879.268681239 8 8.749875908477e+02 -5.068231434965e+03 1.804246848808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13236 0.85931 0.94754 0.90425 0.99716 1.12642 1.29878 0.18267 0.34694 0.45751 1.13236 0.85931 0.94754 0.90425 0.99716 1.12642 1.29878 0.18267 0.34694 0.45751 1.15930 0.83102 0.82756 0.70396 0.93260 0.91915 1.19243 0.10440 0.06640 0.36183 1.15930 0.83102 0.82756 0.70396 0.93260 0.91916 1.19242 0.10440 0.06641 0.36182 1.17430 0.81377 0.74947 0.47138 0.90264 0.92317 0.79862 -0.17291 -0.14009 0.22535 1.17430 0.81377 0.74947 0.47138 0.90264 0.92317 0.79862 -0.17291 -0.14009 0.22535 1.17439 0.81368 0.76236 0.39449 0.88853 0.83048 0.82511 -0.01504 0.13284 0.20191 1.17439 0.81368 0.76236 0.39449 0.88853 0.83048 0.82511 -0.01504 0.13284 0.20191 1.17428 0.81398 0.74597 0.39637 0.89270 0.91060 0.81419 -0.10087 -0.19157 0.23895 1.17428 0.81398 0.74597 0.39637 0.89270 0.91060 0.81419 -0.10087 -0.19157 0.23895 1.17430 0.81413 0.72934 0.66790 0.87145 0.83563 0.93814 0.09860 0.10725 0.22890 1.17430 0.81413 0.72934 0.66790 0.87145 0.83563 0.93814 0.09860 0.10724 0.22890 1.17433 0.81402 0.74711 0.55331 0.93115 0.92570 0.77035 0.13398 0.16190 0.24514 1.17433 0.81402 0.74711 0.55331 0.93115 0.92570 0.77035 0.13398 0.16190 0.24514 1.17437 0.81402 0.74711 0.56769 0.92589 0.92230 0.76971 0.06460 0.14642 0.25835 1.17437 0.81402 0.74711 0.56769 0.92589 0.92230 0.76971 0.06460 0.14642 0.25835 1.17444 0.81416 0.75150 0.62304 0.73896 0.90623 0.91463 0.06397 0.13865 0.15867 1.17444 0.81416 0.75150 0.62304 0.73896 0.90623 0.91463 0.06397 0.13866 0.15867 1.17428 0.81437 0.73388 0.68617 0.78648 0.95408 0.93994 0.08414 0.22553 0.21399 1.17428 0.81437 0.73388 0.68617 0.78648 0.95408 0.93994 0.08414 0.22553 0.21399 0.50812 0.29419 0.51287 0.24896 0.50812 0.29419 0.51287 0.24896 0.51348 0.21613 0.51348 0.21613 0.51635 0.25708 0.51635 0.25708 0.51150 0.29029 0.51726 0.25607 0.51150 0.29029 0.51726 0.25607 0.51196 0.25635 0.50946 0.29550 0.51194 0.26165 0.51196 0.25635 0.50946 0.29550 0.51194 0.26165 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 O N N 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 -0.252943 -0.252943 -0.098655 -0.098654 0.254319 0.254319 -0.008744 -0.008743 0.305398 0.305397 -0.465649 -0.465650 -0.456997 -0.456997 -0.390454 -0.390454 -0.284262 -0.284262 -0.612848 -0.612848 0.197685 0.238169 0.197686 0.238169 0.270397 0.270397 0.226569 0.226569 0.198207 0.226671 0.198207 0.226671 0.231685 0.195043 0.226410 0.231685 0.195043 0.226410 0.00000 2.72942344e-06 -1.47761713e-05 -7.13791080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.8143 1.8143 -73.9466 -111.8606 -123.0591 4.5098 0.0001 -0.0003 29.0088 -8.9051 -20.1037 4.5098 0.0001 -0.0003 -0.0003 -0.0061 17.2207 0.0005 -0.0019 -12.6801 -0.0011 -0.0024 9.1967 11.5820 -7053.0695 -1177.3349 -220.7985 -96.5807 -0.0114 7.9397 0.0104 -0.0222 0.0148 -1499.4199 -1468.5071 -262.2164 0.0001 -0.0059 6.5307 0 -879.2686812 9.604E-9 1.382E-5 21.5673305,-6.620751,-14.9465794,3.3529622,0.0001069,-0.0002218 C01 [X(C16H18N2O2)] 0.0000027 -0.0000148 -0.7137911 @ 0.000005940 -0.000009630 0.000011202 -0.000005958 0.000009634 0.000011205 -0.000033897 -0.000019169 0.000038210 0.000033896 0.000019166 0.000038206 0.000010210 0.000028990 0.000009133 -0.000010202 -0.000029012 0.000009136 -0.000011766 -0.000026041 -0.000021525 0.000011750 0.000026032 -0.000021527 -0.000008736 0.000015053 -0.000000365 0.000008736 -0.000015071 -0.000000363 0.000006665 0.000029274 -0.000011212 -0.000006663 -0.000029270 -0.000011211 0.000008953 -0.000008034 0.000001375 -0.000008949 0.000008049 0.000001381 0.000015478 -0.000013880 -0.000008711 -0.000015458 0.000013889 -0.000008721 -0.000003473 -0.000003378 0.000006894 0.000003462 0.000003376 0.000006910 0.000043975 -0.000020345 0.000011037 -0.000043970 0.000020343 0.000011038 -0.000001496 -0.000002590 0.000000389 -0.000006257 -0.000011850 0.000004645 0.000001496 0.000002593 0.000000386 0.000006258 0.000011848 0.000004638 -0.000006432 -0.000002185 -0.000001442 0.000006424 0.000002196 -0.000001431 0.000002186 0.000002436 0.000001166 -0.000002185 -0.000002431 0.000001155 -0.000000465 0.000004899 -0.000005374 0.000000972 -0.000004828 -0.000009278 0.000000472 -0.000004893 -0.000005370 -0.000000970 0.000004834 -0.000009266 -0.000006830 -0.000002972 -0.000014583 0.000004237 0.000000456 -0.000008693 -0.000004935 0.000000279 -0.000002885 0.000006832 0.000002967 -0.000014581 -0.000004236 -0.000000454 -0.000008690 0.000004935 -0.000000281 -0.000002877 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000259168 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13690.inp" -scrdir="/scratch/" chk=000259168-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 000259168 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 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000044 0.000014 0.002476 0.000919 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.511615e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.7283081753 236 552 236 72 72 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.121034 0.000000 2.415771 7.444452 0.000000 7.444454 2.415772 9.177796 0.000000 2.415896 3.733637 4.199928 5.087369 0.000000 3.733638 2.415896 5.087368 4.199929 1.443502 0.000000 1.410010 4.886918 2.774500 6.474193 1.438938 2.471150 0.000000 4.886918 1.410010 6.474192 2.774501 2.471150 1.438938 3.777638 0.000000 2.462479 5.097617 2.460565 7.049209 2.484825 2.860001 1.403659 4.298495 0.000000 5.097618 2.462478 7.049209 2.460565 2.860002 2.484825 4.298496 1.403659 5.159594 0.000000 2.941053 6.582355 1.476399 8.564261 3.882274 4.381953 2.547870 5.820229 1.523012 6.649269 0.000000 6.582356 2.941053 8.564261 1.476399 4.381954 3.882275 5.820230 2.547871 6.649269 1.523012 8.149642 0.000000 2.817521 4.242657 5.056714 4.911708 1.432051 2.489091 2.511806 2.833836 3.799054 2.466687 5.058221 3.854042 0.000000 4.242658 2.817519 4.911709 5.056714 2.489092 1.432051 2.833837 2.511805 2.466687 3.799054 3.854042 5.058220 3.795893 0.000000 3.748017 4.212164 3.790734 6.414750 2.847493 2.447037 2.435616 3.775895 1.429591 4.931718 2.563011 6.301854 4.279437 1.394816 0.000000 4.212166 3.748016 6.414750 3.790734 2.447037 2.847493 3.775896 2.435615 4.931718 1.429590 6.301854 2.563011 1.394816 4.279437 5.109640 0.000000 1.478132 7.271754 1.455279 8.795829 3.710243 4.862272 2.406287 6.140993 2.755889 6.490211 2.424731 7.992534 4.267220 5.034940 4.173493 5.658170 0.000000 7.271755 1.478132 8.795828 1.455280 4.862272 3.710243 6.140993 2.406287 6.490211 2.755889 7.992533 2.424731 5.034939 4.267218 5.658169 4.173492 8.495141 0.000000 3.733641 8.866468 1.468838 10.639790 5.666446 6.534629 4.239016 7.933019 3.808678 8.515814 2.484594 10.030061 6.473365 6.251612 5.024282 7.846106 2.474474 10.236724 0.000000 8.866468 3.733640 10.639789 1.468837 6.534629 5.666445 7.933019 4.239015 8.515812 3.808677 10.030060 2.484593 6.251611 6.473364 7.846104 5.024281 10.236724 2.474473 12.102007 0.000000 3.604767 6.998464 2.163709 9.086549 4.506506 4.904634 3.233247 6.325015 2.180352 7.209060 1.122934 8.698278 5.693851 4.252424 2.938219 6.911758 2.868553 8.377626 2.770002 10.544162 0.000000 3.810023 6.871523 2.105811 8.910605 4.533429 4.837233 3.317129 6.248078 2.159937 7.173479 1.106862 8.632548 5.765730 4.110383 2.778564 6.943468 3.354528 8.330200 2.738043 10.357894 1.788913 0.000000 6.998465 3.604766 9.086549 2.163709 4.904635 4.506506 6.325016 3.233246 7.209060 2.180352 8.698277 1.122934 4.252425 5.693849 6.911757 2.938220 8.377627 2.868552 10.544164 2.770001 9.152249 9.280513 0.000000 6.871526 3.810024 8.910606 2.105811 4.837234 4.533430 6.248079 3.317130 7.173480 2.159937 8.632548 1.106861 4.110382 5.765730 6.943468 2.778563 8.330202 3.354528 10.357896 2.738043 9.280514 9.082316 1.788913 0.000000 2.457337 5.335002 4.845349 5.898449 2.180658 3.471874 2.736017 3.926430 4.135030 3.461561 5.156738 4.734229 1.092624 4.666651 4.909442 2.172449 3.861602 6.099256 6.163219 7.181791 5.803511 5.933514 5.036186 4.849614 0.000000 5.335003 2.457335 5.898449 4.845348 3.471874 2.180658 3.926431 2.736016 3.461561 4.135029 4.734229 5.156737 4.666650 1.092624 2.172449 4.909441 6.099256 3.861600 7.181791 6.163217 5.036185 4.849615 5.803508 5.933514 5.615509 0.000000 4.633789 4.861999 4.162340 7.175534 3.944671 3.443169 3.422518 4.668573 2.178244 5.910913 2.747106 7.214506 5.376654 2.161186 1.097285 6.182517 4.802117 6.301921 5.174375 8.562700 2.899151 2.648370 7.833885 7.885716 5.988263 2.506646 0.000000 4.862000 4.633789 7.175534 4.162339 3.443168 3.944670 4.668573 3.422517 5.910913 2.178244 7.214505 2.747106 2.161185 5.376654 6.182517 1.097285 6.301922 4.802117 8.562702 5.174375 7.833886 7.885715 2.899153 2.648369 2.506645 5.988262 7.262632 0.000000 2.090976 7.343970 2.158970 8.947088 3.958974 5.008590 2.750916 6.268112 2.978265 6.657065 2.684160 8.147585 4.546580 5.119530 4.266753 5.883638 1.120656 8.521166 2.966127 10.380392 2.692246 3.746511 8.413141 8.600991 4.207743 6.140070 4.841762 6.541083 0.000000 2.068372 8.154260 2.107650 9.506034 4.478622 5.747630 3.303156 6.948116 3.805939 7.134119 3.383656 8.596759 4.763934 6.046187 5.232387 6.142760 1.100820 9.325320 2.632203 10.919161 3.823371 4.191799 8.955699 8.830717 4.130124 7.124054 5.865494 6.635998 1.819951 0.000000 7.343972 2.090977 8.947089 2.158970 5.008591 3.958975 6.268114 2.750916 6.657065 2.978264 8.147585 2.684159 5.119530 4.546580 5.883638 4.266753 8.521167 1.120656 10.380394 2.966124 8.413142 8.600991 2.692243 3.746509 6.140071 4.207742 6.541083 4.841762 8.409506 9.354066 0.000000 8.154260 2.068373 9.506033 2.107649 5.747630 4.478622 6.948116 3.303156 7.134118 3.805938 8.596758 3.383655 6.046186 4.763933 6.142759 5.232385 9.325320 1.100820 10.919161 2.632201 8.955698 8.830716 3.823369 4.191798 7.124053 4.130122 6.635997 5.865493 9.354064 10.197918 1.819950 0.000000 4.480671 9.119177 2.110456 10.964426 6.167552 6.883123 4.772342 8.290409 4.126251 8.973541 2.723175 10.470755 7.080767 6.440275 5.157505 8.413385 3.402652 10.539646 1.104867 12.420333 3.079687 2.509707 11.070499 10.784920 6.866606 7.284237 5.133420 9.180283 3.950052 3.625161 10.772409 11.140678 0.000000 4.286097 9.306653 2.176179 11.170783 6.186325 7.004607 4.752635 8.416780 4.229055 9.042526 2.843552 10.565493 7.026490 6.641836 5.369329 8.398392 2.883135 10.662335 1.118542 12.638203 2.667259 3.210781 11.000320 10.977226 6.727932 7.534713 5.420325 9.128426 2.956602 3.082848 10.708431 11.338211 1.795129 0.000000 3.927396 9.504593 2.115792 11.113494 6.100656 7.125118 4.727443 8.469226 4.575617 8.901110 3.424999 10.396153 6.701893 7.018268 5.881560 8.085561 2.692053 10.831805 1.104608 12.559522 3.796954 3.709738 10.895398 10.630834 6.226808 7.998937 6.142368 8.689686 3.321771 2.378455 10.981944 11.570870 1.784844 1.801236 0.000000 9.119178 4.480672 10.964426 2.110456 6.883124 6.167552 8.290410 4.772343 8.973541 4.126251 10.470755 2.723175 6.440274 7.080767 8.413385 5.157504 10.539647 3.402652 12.420334 1.104868 11.070499 10.784919 3.079686 2.509706 7.284236 6.866606 9.180284 5.133418 10.772408 11.140679 3.950050 3.625161 12.735696 13.026826 12.799139 0.000000 9.306655 4.286096 11.170783 2.176179 7.004608 6.186325 8.416781 4.752635 9.042526 4.229055 10.565492 2.843553 6.641836 7.026488 8.398391 5.369330 10.662336 2.883134 12.638204 1.118541 11.000320 10.977225 2.667260 3.210782 7.534714 6.727929 9.128425 5.420326 10.708431 11.338212 2.956599 3.082846 13.026825 13.107692 13.094892 1.795129 0.000000 9.504593 3.927396 11.113493 2.115791 7.125118 6.100655 8.469226 4.727443 8.901109 4.575617 10.396152 3.424999 7.018267 6.701892 8.085560 5.881559 10.831804 2.692053 12.559522 1.104608 10.895397 10.630832 3.796954 3.709737 7.998936 6.226807 8.689685 6.142367 10.981943 11.570870 3.321771 2.378455 12.799137 13.094891 13.078445 1.784844 1.801235 0.000000 C16H18N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,16,14,13,11,12,17,18,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONNC3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s7;s8;s3s9;s4s10;s5;s6;s9s14;s10s13;s1s3;s2s4;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1282301 0.1591777 0.1415866 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= 12246 NPrTT= 62602 LenC2= 10508 LenP2D= 33840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.029757527070 -879.109192394574 -0.079434867503 -879.249472024479 -0.140279629905 -879.259120936609 -0.009648912131 -879.267921291271 -0.008800354661 -879.268642298811 -0.000721007540 -879.268665312942 -0.000023014131 -879.268671829500 -0.000006516558 -879.268673966636 -0.000002137136 -879.268674203188 -0.000000236552 -879.268674281126 -0.000000077938 -879.268674424501 -0.000000143375 -879.268674430844 -0.000000006342 -879.268674431103 -0.000000000259 -879.268674431133 -0.000000000030 -879.268674431168 -0.000000000035 -879.268674431 16 8.749876023699e+02 -5.068231417356e+03 1.804246832380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729777. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.95D+02 1.20D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.82D+02 2.41D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.82D-01 1.04D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.44D-04 1.54D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.27D-08 1.44D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.92D-12 9.82D-08. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.29D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.662 -12.101 197.854 -0.001 -0.002 105.089 489.983 -29.844 446.291 -0.001 -0.007 172.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3952.600S 2018-02-21T09:17:15.000+01:00 -18.78112 -18.78112 -14.00068 -14.00068 -9.97538 -9.97538 -9.95244 -9.95243 -9.93159 -9.93159 -9.92364 -9.92364 -9.90600 -9.90599 -9.90574 -9.90550 -9.89687 -9.89686 -9.88813 -9.88813 -0.96562 -0.96531 -0.84808 -0.84804 -0.78462 -0.74751 -0.69867 -0.69520 -0.65994 -0.65816 -0.63818 -0.62575 -0.60683 -0.57985 -0.56124 -0.55237 -0.50611 -0.49897 -0.48040 -0.46930 -0.44910 -0.44768 -0.44107 -0.43420 -0.41306 -0.41095 -0.40163 -0.39346 -0.38857 -0.38157 -0.37364 -0.36428 -0.36209 -0.35935 -0.35519 -0.35445 -0.35019 -0.34148 -0.34037 -0.31838 -0.31562 -0.30583 -0.29335 -0.28051 -0.26817 -0.26484 -0.25780 -0.20824 -0.19700 -0.17443 -0.17326 -0.16258 -0.04931 -0.03282 0.01600 0.04788 0.05171 0.06690 0.06947 0.07121 0.09737 0.09895 0.10611 0.10920 0.11712 0.11730 0.12623 0.13192 0.13642 0.13943 0.14335 0.15737 0.15832 0.16344 0.16823 0.17324 0.17796 0.18240 0.18616 0.18784 0.19204 0.19630 0.20818 0.21340 0.21479 0.21735 0.22169 0.22920 0.24136 0.24380 0.25035 0.25621 0.27116 0.27457 0.27725 0.27732 0.28766 0.29719 0.30257 0.30291 0.31833 0.32076 0.32666 0.32733 0.33475 0.33569 0.34168 0.35428 0.36077 0.36945 0.37293 0.37407 0.37781 0.37953 0.39104 0.39459 0.40280 0.40485 0.41015 0.41398 0.41811 0.42368 0.42498 0.44266 0.44645 0.46318 0.47045 0.48859 0.50521 0.52170 0.53153 0.53618 0.54039 0.55396 0.56351 0.57932 0.60286 0.62793 0.65209 0.65282 0.67532 0.68997 0.69098 0.70596 0.74623 0.75622 0.75746 0.77873 0.78292 0.81078 0.81495 0.84428 0.84591 0.86368 0.86838 0.89128 0.90172 0.90938 0.91239 0.92738 0.93619 0.95865 0.95898 0.98698 1.00466 1.01654 1.01971 1.02228 1.04516 1.05187 1.05973 1.08072 1.08931 1.10920 1.11416 1.12214 1.13346 1.13684 1.15753 1.17339 1.17440 1.20146 1.20892 1.21768 1.24927 1.26595 1.27650 1.29410 1.37750 1.40098 1.45438 1.47231 1.49766 1.53757 1.79610 1.83089 22.31507 22.49932 22.50481 22.50839 22.56182 22.56236 22.59561 22.59956 22.61212 22.62987 22.66962 22.70712 22.75485 22.76003 22.79300 22.82704 31.51387 31.51403 41.56875 41.58556 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 O N N 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 -0.252948 -0.252948 -0.098661 -0.098661 0.254304 0.254303 -0.008727 -0.008727 0.305379 0.305379 -0.465655 -0.465655 -0.456989 -0.456989 -0.390434 -0.390434 -0.284259 -0.284259 -0.612846 -0.612847 0.197689 0.238171 0.197689 0.238171 0.270396 0.270397 0.226568 0.226568 0.198205 0.226669 0.198205 0.226670 0.231685 0.195043 0.226410 0.231685 0.195043 0.226410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.252948 -0.252948 -0.098661 -0.098661 0.254304 0.254303 -0.008727 -0.008727 0.305379 0.305379 -0.029795 -0.029795 -0.186592 -0.186592 -0.163866 -0.163866 0.140615 0.140616 0.040292 0.040291 0.00000 5.02071600e-06 1.69971920e-05 7.13784809e-01 3.09662140e+02 -1.21010061e+01 1.97853630e+02 -8.03234028e-04 -2.28453799e-03 1.05089052e+02 -4.8218 -4.4983 -0.0004 -0.0003 0.0007 14.6010 37.8299 68.6546 76.4381 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 37.8125 68.6488 76.4381 113.4348 116.0953 121.7145 147.4595 165.1285 205.9525 214.8484 229.5058 265.8990 271.8604 273.7612 307.8305 328.8779 332.8341 343.0796 410.5791 422.9420 468.5619 481.9384 489.5323 511.3928 528.9156 556.4035 561.0518 596.7423 620.6165 645.2441 689.8921 705.8584 766.8028 808.0759 820.5896 826.6693 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