Gaussian 09 GINC-KIMIK2072 CBGUSER 000097077 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:26,24,25,22,23,20,21,17,18,9,10,16,11,12,8,15,13,14,19,7,6,3,1,2,4,5/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s6;;s11;s1s6s11;s2s6s12;s3s7s10;s9;s11;s12;s4s5s8;s16;s16;s17;s18s22;s20;s21;s24s25;s8;s9;s9;s10;s10;s7;s17;s18;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-468.inp" -scrdir="/scratch/" chk=000097077.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097077 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 25 25 26 13 14 15 19 42 19 10 13 14 8 15 32 9 19 27 16 28 29 15 30 31 12 13 17 14 18 20 21 22 33 23 34 24 35 25 36 23 37 38 26 39 26 40 41 1.217 1.2171 1.229 1.3547 0.981 1.2268 1.4493 1.3791 1.3789 1.4456 1.3873 1.0161 1.5342 1.5215 1.0969 1.5099 1.0983 1.0991 1.5149 1.0945 1.0946 1.3871 1.4624 1.3798 1.4626 1.3797 1.3858 1.3858 1.3978 1.0836 1.3978 1.0837 1.3949 1.0862 1.3949 1.0862 1.4099 1.087 1.0869 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 10 10 13 8 8 15 7 7 7 9 9 19 8 8 8 16 16 28 6 6 6 15 15 30 12 12 13 11 11 14 1 1 6 2 2 6 3 3 7 9 9 20 11 11 22 12 12 23 4 4 5 16 16 24 16 16 25 17 17 23 18 18 22 20 20 26 21 21 26 24 24 25 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 13 14 14 15 32 32 9 19 27 19 27 27 16 28 29 28 29 29 15 30 31 30 31 31 13 17 17 14 18 18 6 11 11 6 12 12 7 10 10 20 21 21 22 33 33 23 34 34 5 8 8 24 35 35 25 36 36 23 37 37 22 38 38 26 39 39 26 40 40 25 41 41 111.9572 123.7268 123.7207 112.5525 123.2622 117.5026 119.1532 111.3764 111.0143 108.3101 109.9616 109.8443 106.1838 112.965 110.1477 110.0213 109.3171 109.1412 104.9329 108.7488 109.8844 109.0784 108.4039 110.6392 110.0672 108.0564 121.9479 129.9956 108.0613 121.9522 129.9865 130.1463 124.1853 105.6682 130.3464 123.9938 105.6597 125.0572 123.0433 111.886 119.3501 119.3454 121.3045 117.1068 121.9667 120.9265 117.1084 121.9708 120.9208 122.2008 114.8401 122.9582 119.3522 121.31 119.3377 119.3456 121.1701 119.4841 120.9431 119.6634 119.3935 120.9416 119.6683 119.3901 119.9945 119.9993 120.0062 119.9999 120.0065 119.9936 120.0034 119.9906 120.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 42 42 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 15 32 32 32 8 8 32 32 7 7 7 19 19 19 27 27 27 7 7 9 9 27 27 8 8 28 28 29 29 6 6 30 30 31 31 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 9 9 21 21 9 9 20 20 11 11 33 33 12 12 34 34 16 16 35 35 16 16 36 36 17 17 37 37 20 20 39 39 21 21 40 40 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 19 19 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 16 16 16 16 16 16 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 5 8 15 30 31 15 30 31 1 11 1 11 2 12 2 12 9 19 27 9 19 27 3 10 3 10 16 28 29 16 28 29 16 28 29 4 5 4 5 4 5 20 21 20 21 20 21 3 7 3 7 3 7 14 18 14 18 1 6 1 6 22 33 22 33 2 6 2 6 23 34 23 34 24 35 24 35 25 36 25 36 23 37 23 37 22 38 22 38 26 39 26 39 26 40 26 40 18 38 18 38 25 41 25 41 24 41 24 41 -0.1356 -179.8051 -88.6312 29.8786 150.6208 91.3637 -150.1264 -29.3843 -0.2994 179.5613 179.7051 -0.4342 0.3317 -179.5674 -179.6729 0.4281 -121.3311 115.7743 -0.4331 61.9946 -60.9 -177.1074 -0.0009 -178.6917 176.6214 -2.0695 58.1804 -179.2611 -64.0579 -178.3238 -55.7653 59.4379 -61.815 60.7435 175.9468 4.4181 -175.2486 -119.289 61.0443 121.9291 -57.7376 -90.0191 89.9911 146.9599 -33.0298 32.7109 -147.2789 29.9942 -151.2843 -89.444 89.2776 149.776 -31.5024 -0.0102 179.919 -179.9309 -0.0017 -179.8687 0.26 0.0434 -179.8278 -0.0213 179.9749 -179.9229 0.0734 179.8493 -0.2435 -0.0723 179.8349 0.0179 -179.9821 179.9301 -0.07 -179.9787 -0.1093 0.0109 179.8802 179.9864 -0.1674 -0.0032 179.8431 0.0278 -179.9887 -179.9684 0.015 -0.011 179.9878 179.989 -0.0122 -0.0088 -179.973 -179.8807 0.1551 -0.0066 179.9443 -179.8555 0.0954 -0.0121 179.9891 -179.9956 0.0056 -0.0009 -179.9485 179.9633 0.0157 0.0086 179.9562 -179.9423 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14950 LenP2D= 46573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00334 0.00447 0.00648 0.00697 0.00928 0.01246 0.01488 0.01677 0.01718 0.01740 0.01999 0.02004 0.02020 0.02064 0.02069 0.02143 0.02156 0.02159 0.02165 0.02180 0.02219 0.02233 0.02243 0.02253 0.02261 0.02278 0.02301 0.02528 0.03710 0.03877 0.03980 0.04448 0.04543 0.04957 0.05231 0.05512 0.06300 0.06714 0.06829 0.09142 0.09925 0.12767 0.13249 0.15594 0.15874 0.15989 0.15997 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16154 0.18057 0.19685 0.21882 0.21999 0.22008 0.22027 0.22302 0.22506 0.22742 0.23584 0.24434 0.24514 0.24666 0.24795 0.24983 0.25007 0.25012 0.25141 0.25590 0.25866 0.27488 0.30707 0.31014 0.31309 0.33696 0.33888 0.34017 0.34207 0.34318 0.34582 0.34706 0.35170 0.35183 0.35234 0.35269 0.35272 0.35284 0.35558 0.35569 0.35744 0.37569 0.38822 0.39731 0.40482 0.42466 0.42922 0.42928 0.43499 0.45140 0.45557 0.46117 0.46525 0.47528 0.47730 0.47969 0.47998 0.48331 0.48518 0.50738 0.51327 0.51685 0.88688 0.92919 0.94758 0.96750 RFO step: Lambda=-3.34665086D-07. 1 2 3 0.00153726 0.00000177 0.00000000 0.00000083 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.36952 2.37493 2.38392 2.65831 1.88016 2.35560 2.74554 2.70055 2.68999 2.76755 2.61444 1.93200 2.98022 2.88649 2.08716 2.87179 2.08937 2.09195 2.92901 2.09069 2.08794 2.67791 2.82887 2.64999 2.82935 2.65039 2.67944 2.68116 2.68210 2.06802 2.68217 2.06809 2.66841 2.07061 2.66911 2.07389 2.67948 2.06961 2.06968 2.67138 2.06942 2.67245 2.07108 2.07110 1.91218 2.15658 2.16190 1.95957 2.13925 2.04361 2.09610 1.97222 1.95273 1.87318 1.88526 1.89069 1.88721 1.96900 1.87213 1.88024 1.91981 1.94038 1.87871 1.94117 1.86805 1.91442 1.89616 1.93653 1.90586 1.89479 2.12030 2.26809 1.89365 2.11862 2.27092 2.17743 2.26868 1.83680 2.17563 2.26758 1.83990 2.16432 2.13652 1.98190 2.11835 2.09296 2.07168 2.05163 2.10800 2.12354 2.05211 2.10888 2.12219 2.13503 1.95235 2.19381 2.10629 2.09915 2.07759 2.10794 2.08559 2.08966 2.11164 2.08835 2.08319 2.11206 2.08813 2.08299 2.09757 2.08036 2.10514 2.09503 2.09213 2.09602 2.08779 2.09825 2.09714 0.01728 3.09477 -1.76004 0.30865 2.37428 1.26436 -2.95014 -0.88451 -0.11773 3.04690 3.12898 0.01043 0.10565 -3.04848 -3.14143 -0.01238 -1.90263 2.24809 0.18056 1.33758 -0.79488 -2.86241 0.04579 -3.06413 3.08589 -0.02404 1.24813 -2.91829 -0.90015 -2.86523 -0.74846 1.26967 -0.82493 1.29183 -2.97322 0.41890 -2.78940 -1.76257 1.31232 2.47807 -0.73023 -1.40135 1.71906 2.79237 -0.37041 0.71310 -2.44968 0.48145 -2.69124 -1.57026 1.54024 2.61760 -0.55509 -0.00329 3.13933 3.13937 -0.00118 -3.12092 -0.00403 0.01948 3.13637 -0.00100 -3.13870 -3.14126 0.00422 3.13752 0.00937 -0.00523 -3.13338 0.00248 3.14105 -3.13783 0.00074 3.11132 -0.01189 -0.00934 -3.13255 -3.12066 0.02148 0.00031 -3.14073 0.00181 -3.13761 3.13948 0.00006 -0.00165 3.13792 -3.14020 -0.00063 0.01207 -3.11334 3.13550 0.01010 0.00602 -3.13792 -3.13613 0.00312 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0.00056 0.00258 0.00129 0.00044 -0.00085 -0.00213 -0.00221 -0.00241 -0.00211 -0.00219 -0.00239 0.00043 0.00077 0.00042 0.00076 -0.00026 -0.00021 -0.00021 0.00012 0.00018 0.00018 0.00014 0.00020 0.00020 0.00076 0.00056 0.00084 0.00064 0.00082 0.00062 -0.00119 -0.00110 -0.00140 -0.00131 -0.00142 -0.00133 0.00151 0.00117 0.00170 0.00136 0.00206 0.00173 -0.00049 -0.00032 -0.00030 -0.00013 -0.00094 -0.00002 -0.00116 -0.00023 0.00006 -0.00020 0.00030 0.00004 -0.00056 0.00081 -0.00076 0.00062 0.00020 -0.00018 0.00041 0.00003 0.00020 0.00025 0.00011 0.00017 -0.00009 -0.00014 -0.00001 -0.00006 -0.00006 -0.00011 0.00020 0.00015 -0.00020 -0.00024 0.00018 0.00014 -0.00008 -0.00019 -0.00013 -0.00024 -0.00013 0.00007 -0.00008 0.00012 0.00014 0.00018 0.00018 0.00022 -0.00006 -0.00015 0.00005 -0.00004 0.00016 0.00026 -0.00004 0.00006 -0.00014 -0.00013 -0.00009 0.00021 0.00003 0.00001 0.00005 0.00003 -0.00009 -0.00013 -0.00006 0.00005 0.00017 -0.00012 -0.00003 0.00008 0.00005 0.00003 -0.00003 0.00008 0.00008 0.00005 0.00006 0.00003 0.00006 0.00000 -0.00004 -0.00009 0.00000 0.00002 -0.00001 0.00002 0.00009 -0.00002 0.00006 -0.00002 0.00006 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00005 -0.00006 -0.00013 0.00032 -0.00005 -0.00024 -0.00051 0.00048 0.00007 -0.00013 0.00006 0.00005 -0.00021 0.00034 -0.00026 -0.00001 0.00021 -0.00006 0.00017 -0.00007 0.00022 -0.00013 0.00027 -0.00050 -0.00007 0.00001 0.00006 -0.00006 0.00002 0.00004 0.00012 -0.00022 0.00011 0.00018 -0.00033 0.00013 0.00006 0.00003 -0.00012 -0.00014 -0.00004 0.00018 -0.00003 0.00013 -0.00010 -0.00003 0.00009 -0.00006 -0.00009 0.00009 -0.00002 -0.00007 0.00013 -0.00006 -0.00012 0.00010 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00006 0.00008 -0.00002 0.00000 0.00010 -0.00010 0.00007 0.00002 -0.00009 0.00002 -0.00031 0.00043 0.00033 -0.00018 -0.00231 -0.00241 -0.00292 -0.00093 -0.00165 0.00153 0.00080 0.00274 0.00155 0.00028 -0.00091 -0.00247 -0.00228 -0.00266 -0.00271 -0.00253 -0.00290 -0.00022 0.00087 0.00004 0.00113 -0.00023 -0.00014 -0.00016 -0.00005 0.00003 0.00001 -0.00004 0.00005 0.00003 0.00104 0.00068 0.00145 0.00110 0.00143 0.00108 -0.00065 -0.00068 -0.00094 -0.00097 -0.00099 -0.00102 0.00271 0.00164 0.00277 0.00170 0.00331 0.00224 -0.00018 -0.00011 -0.00013 -0.00006 -0.00114 -0.00036 -0.00120 -0.00041 -0.00001 -0.00019 0.00006 -0.00012 -0.00062 0.00065 -0.00070 0.00058 0.00015 -0.00019 0.00023 -0.00010 0.00016 0.00047 0.00020 0.00050 -0.00009 -0.00019 -0.00013 -0.00023 -0.00002 -0.00006 0.00016 0.00012 -0.00018 -0.00023 0.00016 0.00011 -0.00008 -0.00009 -0.00038 -0.00039 -0.00005 0.00006 0.00005 0.00016 0.00011 0.00017 0.00015 0.00021 -0.00010 -0.00009 -0.00009 -0.00008 0.00017 0.00016 0.00006 0.00004 2.36938 2.37480 2.38383 2.65852 1.88020 2.35560 2.74559 2.70058 2.68990 2.76741 2.61438 1.93205 2.98040 2.88637 2.08713 2.87187 2.08943 2.09199 2.92898 2.09077 2.08802 2.67796 2.82894 2.65002 2.82941 2.65039 2.67939 2.68107 2.68209 2.06805 2.68216 2.06810 2.66850 2.07059 2.66917 2.07387 2.67955 2.06963 2.06970 2.67135 2.06943 2.67249 2.07110 2.07113 1.91216 2.15654 2.16184 1.95943 2.13957 2.04356 2.09586 1.97170 1.95321 1.87325 1.88514 1.89074 1.88726 1.96879 1.87247 1.87997 1.91979 1.94059 1.87866 1.94134 1.86799 1.91465 1.89602 1.93680 1.90536 1.89472 2.12031 2.26815 1.89359 2.11863 2.27096 2.17756 2.26846 1.83691 2.17581 2.26725 1.84003 2.16438 2.13655 1.98177 2.11821 2.09292 2.07186 2.05160 2.10813 2.12345 2.05208 2.10897 2.12213 2.13495 1.95244 2.19379 2.10623 2.09928 2.07753 2.10782 2.08569 2.08967 2.11166 2.08837 2.08316 2.11208 2.08816 2.08294 2.09750 2.08044 2.10512 2.09503 2.09222 2.09593 2.08787 2.09827 2.09705 0.01730 3.09445 -1.75960 0.30898 2.37410 1.26205 -2.95255 -0.88744 -0.11866 3.04525 3.13050 0.01123 0.10839 -3.04693 -3.14115 -0.01329 -1.90510 2.24580 0.17790 1.33487 -0.79741 -2.86531 0.04557 -3.06326 3.08593 -0.02291 1.24791 -2.91843 -0.90032 -2.86528 -0.74843 1.26968 -0.82497 1.29188 -2.97320 0.41994 -2.78872 -1.76111 1.31342 2.47950 -0.72915 -1.40200 1.71838 2.79143 -0.37138 0.71210 -2.45070 0.48416 -2.68960 -1.56749 1.54194 2.62090 -0.55286 -0.00348 3.13922 3.13924 -0.00125 -3.12206 -0.00439 0.01828 3.13595 -0.00100 -3.13889 -3.14120 0.00410 3.13690 0.01002 -0.00593 -3.13281 0.00263 3.14086 -3.13759 0.00064 3.11148 -0.01143 -0.00914 -3.13205 -3.12076 0.02129 0.00018 -3.14096 0.00179 -3.13767 3.13964 0.00018 -0.00183 3.13769 -3.14003 -0.00052 0.01199 -3.11343 3.13513 0.00971 0.00596 -3.13785 -3.13609 0.00328 -0.00038 -3.13990 3.13908 -0.00044 -0.00571 3.13955 3.11948 -0.01846 -0.00319 3.13475 3.14063 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.006693 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.716329e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 25 25 26 13 14 15 19 42 19 10 13 14 8 15 32 9 19 27 16 28 29 15 30 31 12 13 17 14 18 20 21 22 33 23 34 24 35 25 36 23 37 38 26 39 26 40 41 1.2539 1.2568 1.2615 1.4067 0.9949 1.2465 1.4529 1.4291 1.4235 1.4645 1.3835 1.0224 1.5771 1.5275 1.1045 1.5197 1.1056 1.107 1.55 1.1063 1.1049 1.4171 1.497 1.4023 1.4972 1.4025 1.4179 1.4188 1.4193 1.0944 1.4193 1.0944 1.4121 1.0957 1.4124 1.0975 1.4179 1.0952 1.0952 1.4136 1.0951 1.4142 1.096 1.096 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 10 10 13 8 8 15 7 7 7 9 9 19 8 8 8 16 16 28 6 6 6 15 15 30 12 12 13 11 11 14 1 1 6 2 2 6 3 3 7 9 9 20 11 11 22 12 12 23 4 4 5 16 16 24 16 16 25 17 17 23 18 18 22 20 20 26 21 21 26 24 24 25 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 13 14 14 15 32 32 9 19 27 19 27 27 16 28 29 28 29 29 15 30 31 30 31 31 13 17 17 14 18 18 6 11 11 6 12 12 7 10 10 20 21 21 22 33 33 23 34 34 5 8 8 24 35 35 25 36 36 23 37 37 22 38 38 26 39 39 26 40 40 25 41 41 109.5597 123.5631 123.8679 112.2748 122.5703 117.0903 120.0977 112.9996 111.883 107.3255 108.0176 108.3283 108.129 112.8156 107.265 107.7297 109.9968 111.1754 107.6424 111.2207 107.0316 109.6884 108.6418 110.9551 109.1979 108.5635 121.4844 129.9521 108.4981 121.3878 130.1141 124.7578 129.9858 105.2407 124.6545 129.9226 105.4183 124.0063 122.4135 113.5543 121.3727 119.9178 118.6987 117.55 120.7795 121.6701 117.5772 120.8301 121.5925 122.3284 111.8616 125.6963 120.6817 120.2727 119.0374 120.7759 119.4954 119.7287 120.9882 119.6534 119.3583 121.0123 119.6411 119.3466 120.1817 119.196 120.6157 120.0366 119.8701 120.0932 119.6218 120.2208 120.157 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 42 42 13 13 13 14 14 14 10 10 14 14 10 10 13 13 15 15 15 32 32 32 8 8 32 32 7 7 7 19 19 19 27 27 27 7 7 9 9 27 27 8 8 28 28 29 29 6 6 30 30 31 31 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 9 9 21 21 9 9 20 20 11 11 33 33 12 12 34 34 16 16 35 35 16 16 36 36 17 17 37 37 20 20 39 39 21 21 40 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 19 19 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 16 16 16 16 16 16 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 5 8 15 30 31 15 30 31 1 11 1 11 2 12 2 12 9 19 27 9 19 27 3 10 3 10 16 28 29 16 28 29 16 28 29 4 5 4 5 4 5 20 21 20 21 20 21 3 7 3 7 3 7 14 18 14 18 1 6 1 6 22 33 22 33 2 6 2 6 23 34 23 34 24 35 24 35 25 36 25 36 23 37 23 37 22 38 22 38 26 39 26 39 26 40 26 40 18 38 18 38 25 41 25 41 24 41 24 0.9901 177.3171 -100.8427 17.6845 136.0362 72.4422 -169.0306 -50.6789 -6.7456 174.5748 179.2771 0.5974 6.0532 -174.665 -179.991 -0.7091 -109.0128 128.8059 10.3454 76.6379 -45.5434 -164.0039 2.6239 -175.5618 176.8085 -1.3771 71.5128 -167.2056 -51.5751 -164.1654 -42.8838 72.7467 -47.2652 74.0164 -170.3531 24.0012 -159.8208 -100.9877 75.1903 141.9831 -41.8389 -80.2913 98.4949 159.9908 -21.2229 40.8575 -140.3563 27.5852 -154.1964 -89.9692 88.2492 149.9772 -31.8045 -0.1887 179.8706 179.8728 -0.0679 -178.8153 -0.2311 1.1163 179.7005 -0.0571 -179.8343 -179.9811 0.2417 179.7664 0.5367 -0.2998 -179.5295 0.142 179.9688 -179.7843 0.0425 178.2656 -0.6813 -0.5351 -179.482 -178.8008 1.231 0.0178 -179.9504 0.1037 -179.7717 179.8788 0.0034 -0.0946 179.7894 -179.92 -0.036 0.6914 -178.3811 179.6512 0.5787 0.3448 -179.7893 -179.6871 0.1789 -0.0284 -179.9127 179.8474 -0.0369 -0.321 179.888 178.7382 -1.0528 -0.1926 179.5985 179.9418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 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3.478841 4.264590 6.722974 6.814184 5.139960 4.531978 4.601625 3.858840 5.174898 6.296263 5.241629 6.264837 4.344780 4.401733 2.459193 7.428455 5.519571 6.064170 1.412062 2.819928 7.621111 6.775863 0.000000 8.462363 5.641874 4.859515 7.039423 6.296221 6.735622 5.320235 4.713098 3.848468 6.596249 7.810930 7.007098 7.673329 6.238225 5.367365 2.461455 8.821163 7.323072 5.977301 2.822563 1.412431 9.069709 8.387679 2.444297 0.000000 8.053769 4.697461 4.830568 7.465359 7.124226 6.143122 5.405992 5.170394 4.365694 6.227742 7.054647 6.077327 7.111029 5.391706 5.256402 2.846305 8.052185 6.226636 6.586041 2.449362 2.448386 8.158593 7.330050 1.413634 1.414201 0.000000 6.012625 5.359073 2.421008 3.271271 2.700979 4.959309 2.080406 1.104476 2.191457 4.067759 6.731973 6.567543 5.791793 5.463078 2.548524 2.717845 7.903366 7.618571 2.145435 3.574218 3.248057 8.796990 8.672383 4.602776 4.360545 4.936134 0.000000 8.277080 6.392346 4.669367 3.594254 2.779466 6.774215 3.441791 2.178215 1.105650 5.805904 8.711676 8.223390 7.884849 6.949779 4.472615 2.163581 9.977301 9.097785 2.574977 3.443401 2.645357 10.712644 10.319894 4.609234 4.047348 4.853210 2.584233 0.000000 7.662241 5.296198 4.484879 3.204675 3.632172 5.896116 2.710085 2.185389 1.107013 4.869253 8.008234 7.411619 7.172259 6.002590 3.874263 2.179521 9.362457 8.305537 2.830065 2.775663 3.381570 10.088284 9.621751 4.151646 4.579200 4.890090 3.083052 1.786015 0.000000 2.509602 3.993864 2.981163 4.607050 5.993203 2.067956 2.942855 4.273842 5.456416 1.106343 4.018970 4.365533 2.593490 3.402473 2.173167 5.772597 5.218394 5.757242 4.911820 5.432147 6.830639 6.426230 6.648760 6.229513 7.488994 7.222946 4.454974 6.371159 5.532746 0.000000 3.825362 2.831186 3.312545 4.530369 6.118817 2.100779 2.586269 4.040746 4.766012 1.104891 4.376517 4.141662 3.335084 2.788715 2.201842 4.965716 5.743073 5.378185 4.902192 4.340416 6.210770 6.688656 6.537403 5.175261 6.827449 6.382017 4.515182 5.809442 4.578466 1.802414 0.000000 5.335020 4.324293 3.239172 2.336962 3.943108 3.927809 1.022373 2.133960 2.967969 2.572263 6.223608 5.983814 5.080602 4.571855 2.092356 3.786710 7.578122 7.176046 2.697670 3.809901 5.065050 8.553738 8.381138 5.079542 6.083092 6.091910 2.981340 3.853297 2.752482 2.953116 2.318500 0.000000 3.065079 5.768100 5.874509 9.780332 10.531162 4.239796 7.582264 8.634676 9.577406 5.469141 2.175944 3.452522 2.930957 4.538838 6.226411 9.119301 1.094351 3.974238 9.656535 8.425502 9.653186 2.200681 3.468280 8.295276 9.550680 8.887258 8.264644 10.490228 9.944286 5.403675 6.224133 7.990220 0.000000 5.766747 3.070842 5.783573 9.562945 10.323003 4.239260 6.952940 7.886825 7.978524 5.472383 3.452241 2.176696 4.540567 2.935258 5.938522 6.978975 3.974285 1.094383 9.318683 5.752997 7.505676 3.468040 2.199927 5.033091 6.976912 5.755774 7.781763 8.975276 8.127514 6.294943 5.622733 7.309563 5.068543 0.000000 6.483330 2.903959 3.707449 4.998045 5.686141 4.276541 2.949435 3.365582 2.783695 3.822029 6.094033 5.199822 5.637929 3.858033 3.216028 2.185737 7.429236 5.889204 4.694655 1.095721 3.439549 7.925455 7.260379 2.167144 3.918148 3.434997 3.835637 3.811008 2.636830 4.842973 3.510507 3.183999 8.197107 5.578213 0.000000 8.696303 6.595209 4.824802 5.702968 4.478000 7.203369 4.730268 3.610485 2.741205 6.650818 8.663712 8.090820 8.159591 7.104413 5.195406 2.179607 9.765457 8.711229 4.471626 3.435847 1.097456 10.285025 9.807774 3.917375 2.176401 3.440976 3.272748 2.402390 3.674811 7.349482 6.890197 5.469721 10.340479 8.525201 4.349851 0.000000 5.359365 6.363375 7.358417 11.599390 12.256915 5.719707 9.150123 10.141664 10.792309 7.140511 3.410144 3.894362 4.786712 5.369217 7.804722 10.021135 2.179899 3.453770 11.366976 9.127887 10.406279 1.095190 2.175458 8.615479 9.970117 9.071973 9.753870 11.726111 11.153183 7.376089 7.738415 9.599626 2.535798 4.365013 9.002568 11.215763 0.000000 6.359659 5.363360 7.322445 11.509216 12.168971 5.718838 8.900350 9.837070 10.132313 7.141009 3.893166 3.410575 5.368272 4.788579 7.693023 9.136563 3.453484 2.179830 11.226866 8.042585 9.495790 2.175362 1.095228 7.269619 8.859378 7.730225 9.556120 11.090238 10.403858 7.714986 7.507908 9.328433 4.365535 2.534399 7.956262 10.437989 2.491622 0.000000 7.161495 2.943244 4.692908 7.347787 7.687608 4.950737 5.030449 5.363651 4.728461 5.206632 5.909382 4.702082 6.062794 3.914109 4.743253 3.443678 7.006559 4.802561 6.837365 2.168349 3.914760 7.066230 6.092359 1.095088 3.441934 2.185030 5.424424 5.567527 4.867484 6.301134 5.121591 5.469978 7.952454 4.177365 2.478107 5.012180 8.060389 6.515738 0.000000 9.240974 6.623982 5.646110 7.869010 6.868848 7.645181 6.267934 5.545673 4.720065 7.556321 8.555652 7.796051 8.483378 7.151364 6.282924 3.451279 9.468590 8.027163 6.712060 3.918516 2.176695 9.654752 8.988867 3.439260 1.095968 2.180687 5.071070 4.732014 5.511902 8.409320 7.855354 7.072189 10.171106 7.687399 5.014115 2.502485 10.490744 9.394121 4.352042 0.000000 8.563779 5.147556 5.598781 8.537361 8.180451 6.696553 6.395364 6.226810 5.461616 6.975787 7.291131 6.253878 7.558899 5.797255 6.111414 3.942280 8.156330 6.163345 7.657072 3.443163 3.442235 8.077728 7.155413 2.181554 2.181381 1.095980 5.933578 5.928254 5.967967 7.982196 7.156673 7.084297 9.035198 5.605947 4.338483 4.346485 8.921050 7.409637 2.523046 2.514321 0.000000 7.661515 7.603791 5.580088 0.994940 2.409264 6.934646 3.639629 3.297478 4.114027 5.511408 9.126317 9.113380 7.808190 7.780856 4.818293 5.569533 10.380535 10.358765 1.976334 6.279943 6.495582 11.496399 11.486621 7.657881 7.838640 8.350959 4.041819 4.163835 3.960268 5.381896 5.418237 3.296118 10.583334 10.547586 5.947488 6.334313 12.483627 12.468011 8.309621 8.615701 9.431725 0.000000 0.3159335 0.1244230 0.0975549 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= 276 276 277 277 277 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14784 LenP2D= 45988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1217.19953435953 -1216.88704193128 0.312492428247 -1217.58502506593 -0.697983134655 -1217.63299908401 -0.047974018079 -1217.72440125859 -0.091402174580 -1217.74410494816 -0.019703689567 -1217.74783526864 -0.003730320476 -1217.74791802358 -0.000082754947 -1217.74795989988 -0.000041876294 -1217.74796537521 -0.000005475333 -1217.74801568475 -0.000050309535 -1217.74802279785 -0.000007113103 -1217.74802125522 0.000001542632 -1217.74802313166 -0.000001876448 -1217.74802317950 -0.000000047833 -1217.74802318275 -0.000000003254 -1217.74802318287 -0.000000000117 -1217.74802318288 -0.000000000007 -1217.74802318288 -0.000000000002 -1217.74802318 19 1.213934309938e+03 -7.346521349532e+03 2.664023161909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09471934e-01 -2.90925738e-01 -1.31963364e+00 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016480912 0.059565337 0.009734182 -0.043156658 -0.035494920 -0.035925069 0.007589393 -0.003969983 0.043806311 0.020460123 0.010424637 -0.024846018 -0.033662185 0.001610200 0.021167968 -0.037375424 0.020353681 -0.024011801 0.010587700 -0.000709503 0.004517416 0.001215982 0.010219646 -0.005352171 -0.011617791 -0.010822865 -0.001264207 0.006721345 -0.003078698 0.000146199 0.005926924 -0.003231913 0.001878141 0.006042325 -0.001570445 0.002416077 0.027188482 -0.020257220 0.010536642 0.034156772 -0.002568715 0.018384030 -0.026367880 0.000933111 -0.036153633 -0.019486171 0.026859448 -0.003196005 0.007234251 0.009148709 0.006837959 0.001720103 -0.012990541 -0.003958866 0.009456340 -0.014607695 0.008293749 0.008804047 -0.006118478 -0.011770985 0.001064914 -0.007460133 0.014482956 0.010093677 -0.006715554 0.002428942 0.011187295 -0.002222672 0.004693571 0.007511125 -0.004175856 -0.011217581 0.000585497 -0.005963056 0.011639113 0.007093188 -0.010172436 0.000581351 0.004098589 -0.001577415 0.004638509 -0.002545413 0.004198933 0.005056801 -0.000372106 0.003512844 -0.006447204 0.002978531 0.006490129 -0.001613507 0.000372051 -0.001745590 -0.006188328 -0.000286080 0.000384118 -0.003933402 -0.000170765 0.007137596 0.002683549 -0.003300858 -0.005799802 -0.003655035 -0.001758329 0.003814503 -0.005193573 -0.004578029 0.003379108 0.004276038 0.005175413 0.000102900 0.002671308 0.004181332 -0.004104349 0.000628518 0.003904375 -0.001478225 -0.004469901 0.000392787 -0.003531122 0.005744627 0.003937487 -0.005364040 0.000448194 -0.008521446 0.007596323 0.001505136 0.059565337 0.014051960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.77850080226 -1217.77853299685 -0.000032194590 -1217.77876250085 -0.000229503998 -1217.77875820365 0.000004297196 -1217.77876624033 -0.000008036679 -1217.77876791838 -0.000001678042 -1217.77876882105 -0.000000902672 -1217.77876885096 -0.000000029913 -1217.77876885262 -0.000000001655 -1217.77876885281 -0.000000000197 -1217.77876885282 -0.000000000004 -1217.77876885284 -0.000000000026 -1217.77876885 12 1.212041120246e+03 -7.271422143549e+03 2.627695790544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85912 0.97953 0.85595 1.26645 1.04605 1.05435 0.42210 0.22606 0.35391 1.13253 0.85912 0.97601 0.86499 1.17604 1.17946 1.01442 0.34385 0.34565 0.32524 1.13253 0.85916 0.97509 0.85985 1.29082 1.04458 1.04047 0.43933 0.35784 0.23723 1.13236 0.85940 0.95244 0.88496 1.18934 1.10288 1.15503 0.42363 0.33805 0.40049 1.13255 0.85912 0.97978 0.85097 1.07715 1.18582 1.10904 0.27893 0.41230 0.32573 1.15922 0.83097 0.82647 0.70038 0.98749 0.99397 1.10132 0.15744 0.11168 0.34363 1.15914 0.83113 0.82161 0.72465 0.95504 1.15233 1.01138 0.08947 0.44292 0.20978 1.17433 0.81404 0.73465 0.59661 0.80427 0.86672 0.93902 -0.01079 0.02995 0.19372 1.17428 0.81410 0.72240 0.71889 0.90482 0.83936 0.92537 0.18877 0.07264 0.24741 1.17423 0.81420 0.72855 0.69890 0.79177 0.94361 0.93702 0.07718 0.19450 0.17487 1.17431 0.81378 0.75135 0.49776 0.90331 0.88908 0.83076 -0.01839 -0.13285 0.10641 1.17431 0.81378 0.75110 0.50002 0.88090 0.92171 0.82072 -0.00507 -0.16012 0.11323 1.17455 0.81389 0.79508 0.22068 0.85556 0.87142 0.75663 0.16819 0.07443 0.16118 1.17454 0.81386 0.79417 0.22575 0.88807 0.82301 0.77546 0.09975 0.12992 0.13532 1.17455 0.81409 0.79347 0.21875 0.86606 0.75868 0.85240 0.04122 0.12920 0.05286 1.17440 0.81397 0.75570 0.38586 0.86194 0.85092 0.86963 -0.09765 -0.02442 -0.11056 1.17439 0.81402 0.75579 0.55987 0.88488 0.92858 0.79501 0.08144 0.16424 0.19355 1.17439 0.81402 0.75552 0.55775 0.88685 0.92525 0.79677 0.09023 0.15244 0.20033 1.17470 0.81382 0.81163 0.25261 0.85281 0.80068 0.76150 0.12833 0.14185 0.10004 1.17439 0.81400 0.75457 0.54633 0.85900 0.87232 0.88017 0.09133 0.14674 0.22533 1.17440 0.81404 0.75205 0.55787 0.87720 0.86739 0.86531 0.23075 0.11978 0.16037 1.17444 0.81415 0.75953 0.52479 0.91032 0.88971 0.79454 0.16388 -0.01909 0.19814 1.17444 0.81415 0.75951 0.52420 0.89242 0.91555 0.78658 0.07796 0.10728 0.15827 1.17442 0.81412 0.75730 0.52722 0.87903 0.85859 0.86569 0.18162 0.07388 0.09596 1.17442 0.81415 0.75603 0.51765 0.85948 0.86864 0.87519 0.06245 0.12186 0.17189 1.17442 0.81416 0.75501 0.53743 0.86476 0.87708 0.86022 0.11401 0.17036 0.07682 0.50170 0.18523 0.51095 0.24697 0.51163 0.26731 0.50143 0.21729 0.50892 0.24090 0.49004 0.18299 0.51073 0.21940 0.51114 0.22236 0.51503 0.24619 0.51629 0.25184 0.51419 0.24667 0.51425 0.24720 0.51483 0.24700 0.51632 0.26093 0.51623 0.25922 0.46981 0.13941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196071 -0.217317 -0.236889 -0.438582 -0.211384 -0.212583 -0.397444 -0.142533 -0.608039 -0.534847 0.184473 0.189414 0.108396 0.140155 0.298722 0.520217 -0.351774 -0.353556 0.162032 -0.364183 -0.419159 -0.210416 -0.210343 -0.227829 -0.221762 -0.244269 0.313070 0.242075 0.221056 0.281284 0.250175 0.326967 0.269868 0.266501 0.238781 0.231866 0.239143 0.238547 0.238163 0.222744 0.224550 0.390782 0.00000 6.91633971e-01 -1.13591018e-01 -1.24933631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7580 -0.2887 -3.1755 3.6411 -122.1678 -144.7224 -151.9129 -17.1589 12.1925 -14.2793 17.4332 -5.1214 -12.3118 -17.1589 12.1925 -14.2793 196.5698 -6.5401 4.1379 -22.9667 -13.3012 -10.7452 -0.6855 3.7862 -8.3790 45.3848 -8995.4052 -3455.0323 -778.0533 -296.6448 636.8973 -430.2269 -39.8965 100.3323 81.5227 -2078.9396 -1786.5899 -696.2633 -142.2259 44.2403 37.6537 0 -1217.7787689 3.72E-9 5.255E-5 12.9611718,-3.8076137,-9.1535581,-12.7571961,9.0648096,-10.6162766 C01 [X(C19H16N2O5)] 0.691634 -0.113591 -1.2493363 @ 0.000007492 -0.000084139 0.000012799 0.000115423 0.000053154 -0.000001147 -0.000048592 0.000106661 -0.000091400 0.000015299 0.000011184 -0.000033266 -0.000036371 -0.000008812 0.000032270 0.000128083 0.000034138 -0.000166672 0.000021510 -0.000094315 0.000053270 0.000049124 0.000105667 -0.000009484 -0.000020013 0.000028572 -0.000037836 -0.000071291 -0.000043941 0.000087404 0.000045962 -0.000045823 0.000064980 0.000078605 -0.000054788 0.000003573 -0.000071947 0.000119925 -0.000061708 -0.000262309 -0.000032940 0.000093469 0.000031030 -0.000145761 0.000095071 0.000063159 -0.000080442 0.000043669 -0.000001347 0.000014864 0.000012982 -0.000000522 0.000003407 -0.000041578 0.000037957 -0.000047872 0.000017607 -0.000083697 0.000048609 -0.000021698 -0.000045113 0.000079700 -0.000025316 0.000006937 0.000018772 0.000011976 -0.000011382 -0.000019868 -0.000008773 0.000032360 -0.000024965 -0.000002682 0.000003344 -0.000016857 0.000026597 0.000011528 0.000022715 -0.000012829 -0.000026248 -0.000011740 0.000015284 -0.000036031 -0.000028226 0.000000284 -0.000003213 0.000035072 -0.000007348 0.000009588 0.000039773 -0.000031493 -0.000012519 0.000038768 -0.000034276 -0.000003321 0.000020865 -0.000039719 0.000020150 0.000003754 0.000003256 0.000000385 -0.000019632 0.000008927 0.000027618 0.000012630 0.000009704 0.000004822 0.000004788 0.000016005 0.000016216 -0.000010159 -0.000000785 0.000011894 -0.000011410 0.000015167 0.000006404 -0.000017755 0.000002238 0.000004309 -0.000009862 0.000009869 -0.000002430 -0.000015903 0.000010344 -0.000012852 0.000022193 -0.000018732 336.21369999999973 AuxInfo=1/0/N:26,24,25,22,23,20,21,17,18,9,10,16,11,12,8,15,13,14,19,7,6,3,1,2,4,5/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s6;;s11;s1s6s11;s2s6s12;s3s7s10;s9;s11;s12;s4s5s8;s16;s16;s17;s18s22;s20;s21;s24s25;s8;s9;s9;s10;s10;s7;s17;s18;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097077 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:26,24,25,22,23,20,21,17,18,9,10,16,11,12,8,15,13,14,19,7,6,3,1,2,4,5/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s6;;s11;s1s6s11;s2s6s12;s3s7s10;s9;s11;s12;s4s5s8;s16;s16;s17;s18s22;s20;s21;s24s25;s8;s9;s9;s10;s10;s7;s17;s18;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1336.inp" -scrdir="/scratch/" chk=000097077-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 000097077 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000062 0.086095 0.026705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.9064727499 292 688 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:26,24,25,22,23,20,21,17,18,9,10,16,11,12,8,15,13,14,19,7,6,3,1,2,4,5/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s6;;s11;s1s6s11;s2s6s12;s3s7s10;s9;s11;s12;s4s5s8;s16;s16;s17;s18s22;s20;s21;s24s25;s8;s9;s9;s10;s10;s7;s17;s18;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705723 0.000000 3.875312 3.725102 0.000000 6.922223 6.621813 4.686425 0.000000 7.911777 7.634234 4.925364 2.325540 0.000000 2.378583 2.374921 2.825857 6.028209 7.127919 0.000000 5.054453 4.113782 2.336183 2.656070 3.646632 3.666828 0.000000 6.206335 5.181074 2.884083 2.431502 2.471626 4.943572 1.464522 0.000000 7.383175 5.313384 3.869970 3.338705 3.165394 5.749287 2.537093 1.577066 0.000000 2.955601 2.955163 2.467793 4.620032 5.913943 1.452874 2.455674 3.850971 4.806147 0.000000 2.495107 3.592551 4.331184 8.240111 9.101883 2.325492 5.842577 6.963184 7.729926 3.732043 0.000000 3.590554 2.497246 4.295274 8.167091 9.033451 2.324058 5.618017 6.709042 7.202972 3.732161 1.417089 0.000000 1.253894 3.568352 3.483618 6.967365 7.949533 1.429072 4.759467 5.952727 6.920318 2.539456 1.496975 2.366382 0.000000 3.565292 1.256757 3.403996 6.819984 7.814687 1.423482 4.280876 5.439599 5.890443 2.538150 2.365619 1.497227 2.368695 0.000000 3.842344 3.376100 1.261515 3.877723 4.675920 2.478596 1.383502 2.498082 3.543036 1.549965 4.521240 4.410152 3.466303 3.214740 0.000000 7.344739 4.662168 3.698183 4.729863 4.468400 5.515556 3.175180 2.579779 1.519686 4.927837 7.215565 6.512493 6.679320 5.332796 3.680631 0.000000 3.205313 4.883848 5.482441 9.520241 10.289213 3.702885 7.165058 8.230054 9.028503 5.068768 1.402313 2.459739 2.627440 3.705412 5.813976 8.458002 0.000000 4.881138 3.209266 5.426081 9.392837 10.167490 3.701613 6.791568 7.790719 8.096049 5.069787 2.458762 1.402525 3.705600 2.629590 5.639134 7.207205 2.879943 0.000000 6.986028 6.529082 4.102330 1.406715 1.246529 6.043911 2.479009 1.527464 2.512068 4.776875 8.122987 8.010420 6.955207 6.730433 3.627724 3.866581 9.367172 9.169536 0.000000 6.877215 3.458122 3.664929 5.352846 5.582017 4.778994 3.325147 3.349406 2.561919 4.430076 6.391789 5.499690 6.030331 4.313040 3.524055 1.417897 7.654803 6.087075 4.761844 0.000000 8.130345 5.621945 4.331900 5.740991 4.933106 6.454719 4.330989 3.494666 2.544256 6.020509 7.877943 7.192992 7.472635 6.207408 4.665096 1.418807 9.002215 7.751451 4.646227 2.440393 0.000000 4.593384 5.273400 6.402285 10.596424 11.303084 4.681664 8.119360 9.135642 9.758195 6.117895 2.412889 2.799315 3.861238 4.275294 6.791579 9.003323 1.419305 2.469579 10.380490 8.084647 9.452803 0.000000 5.269683 4.597243 6.378564 10.540190 11.248682 4.680990 7.959649 8.943914 9.346648 6.118147 2.798079 2.413449 4.274276 3.862796 6.718510 8.450594 2.469253 1.419342 10.293179 7.399597 8.890392 1.417922 0.000000 7.254628 3.478842 4.264590 6.722974 6.814183 5.139960 4.531978 4.601626 3.858841 5.174898 6.296263 5.241629 6.264837 4.344780 4.401733 2.459193 7.428454 5.519571 6.064170 1.412062 2.819928 7.621112 6.775863 0.000000 8.462363 5.641873 4.859514 7.039423 6.296220 6.735621 5.320235 4.713098 3.848468 6.596248 7.810931 7.007097 7.673328 6.238225 5.367364 2.461455 8.821162 7.323072 5.977301 2.822562 1.412431 9.069708 8.387679 2.444297 0.000000 8.053769 4.697461 4.830568 7.465358 7.124226 6.143122 5.405993 5.170394 4.365694 6.227742 7.054647 6.077327 7.111029 5.391706 5.256401 2.846305 8.052185 6.226636 6.586041 2.449362 2.448386 8.158593 7.330050 1.413634 1.414200 0.000000 6.012626 5.359073 2.421008 3.271271 2.700979 4.959309 2.080406 1.104475 2.191457 4.067759 6.731973 6.567543 5.791793 5.463078 2.548524 2.717844 7.903366 7.618571 2.145434 3.574219 3.248057 8.796990 8.672383 4.602776 4.360545 4.936135 0.000000 8.277081 6.392347 4.669368 3.594254 2.779465 6.774215 3.441791 2.178215 1.105650 5.805904 8.711677 8.223390 7.884849 6.949780 4.472615 2.163581 9.977301 9.097785 2.574977 3.443402 2.645357 10.712644 10.319894 4.609234 4.047349 4.853211 2.584233 0.000000 7.662242 5.296197 4.484879 3.204675 3.632172 5.896116 2.710085 2.185389 1.107014 4.869253 8.008234 7.411619 7.172259 6.002591 3.874263 2.179521 9.362457 8.305537 2.830065 2.775663 3.381570 10.088284 9.621752 4.151645 4.579200 4.890090 3.083052 1.786015 0.000000 2.509602 3.993863 2.981163 4.607050 5.993203 2.067955 2.942854 4.273842 5.456415 1.106343 4.018970 4.365533 2.593490 3.402474 2.173167 5.772596 5.218394 5.757241 4.911819 5.432147 6.830639 6.426230 6.648760 6.229513 7.488994 7.222946 4.454974 6.371159 5.532746 0.000000 3.825362 2.831186 3.312545 4.530369 6.118817 2.100779 2.586269 4.040747 4.766012 1.104891 4.376518 4.141663 3.335084 2.788716 2.201843 4.965716 5.743072 5.378185 4.902192 4.340417 6.210770 6.688656 6.537403 5.175261 6.827449 6.382017 4.515182 5.809443 4.578466 1.802414 0.000000 5.335021 4.324293 3.239172 2.336962 3.943109 3.927808 1.022373 2.133960 2.967969 2.572263 6.223608 5.983814 5.080602 4.571855 2.092357 3.786710 7.578122 7.176046 2.697670 3.809901 5.065051 8.553738 8.381138 5.079542 6.083092 6.091910 2.981340 3.853297 2.752483 2.953116 2.318500 0.000000 3.065079 5.768100 5.874509 9.780332 10.531162 4.239795 7.582264 8.634675 9.577405 5.469140 2.175943 3.452521 2.930957 4.538838 6.226411 9.119300 1.094351 3.974238 9.656534 8.425502 9.653186 2.200680 3.468279 8.295275 9.550679 8.887257 8.264644 10.490227 9.944286 5.403674 6.224132 7.990220 0.000000 5.766748 3.070842 5.783573 9.562945 10.323003 4.239260 6.952940 7.886825 7.978524 5.472383 3.452242 2.176696 4.540567 2.935258 5.938522 6.978975 3.974285 1.094384 9.318683 5.752997 7.505676 3.468041 2.199927 5.033091 6.976912 5.755774 7.781763 8.975277 8.127514 6.294943 5.622734 7.309563 5.068542 0.000000 6.483331 2.903959 3.707449 4.998045 5.686141 4.276541 2.949436 3.365583 2.783696 3.822029 6.094033 5.199822 5.637929 3.858033 3.216028 2.185737 7.429236 5.889204 4.694655 1.095721 3.439549 7.925455 7.260380 2.167144 3.918147 3.434997 3.835637 3.811008 2.636830 4.842973 3.510507 3.183999 8.197107 5.578213 0.000000 8.696303 6.595209 4.824802 5.702967 4.478000 7.203368 4.730268 3.610485 2.741205 6.650818 8.663712 8.090819 8.159590 7.104413 5.195405 2.179607 9.765456 8.711229 4.471626 3.435847 1.097455 10.285025 9.807774 3.917375 2.176401 3.440976 3.272747 2.402391 3.674811 7.349481 6.890197 5.469721 10.340478 8.525200 4.349851 0.000000 5.359366 6.363375 7.358417 11.599390 12.256916 5.719708 9.150123 10.141665 10.792310 7.140511 3.410144 3.894362 4.786712 5.369218 7.804723 10.021135 2.179900 3.453770 11.366976 9.127888 10.406280 1.095191 2.175458 8.615480 9.970117 9.071974 9.753870 11.726112 11.153184 7.376089 7.738416 9.599627 2.535798 4.365013 9.002569 11.215763 0.000000 6.359660 5.363361 7.322445 11.509217 12.168971 5.718839 8.900351 9.837071 10.132313 7.141010 3.893167 3.410576 5.368272 4.788580 7.693023 9.136563 3.453484 2.179831 11.226866 8.042586 9.495791 2.175362 1.095228 7.269620 8.859378 7.730226 9.556121 11.090239 10.403858 7.714987 7.507909 9.328434 4.365535 2.534399 7.956263 10.437989 2.491622 0.000000 7.161495 2.943244 4.692907 7.347787 7.687608 4.950737 5.030449 5.363652 4.728461 5.206632 5.909382 4.702081 6.062793 3.914109 4.743252 3.443678 7.006558 4.802560 6.837365 2.168349 3.914760 7.066230 6.092360 1.095088 3.441933 2.185031 5.424424 5.567527 4.867483 6.301134 5.121591 5.469978 7.952453 4.177365 2.478107 5.012180 8.060389 6.515738 0.000000 9.240975 6.623983 5.646110 7.869010 6.868847 7.645181 6.267934 5.545673 4.720065 7.556321 8.555653 7.796051 8.483378 7.151365 6.282923 3.451279 9.468590 8.027163 6.712060 3.918516 2.176695 9.654753 8.988867 3.439260 1.095968 2.180687 5.071070 4.732014 5.511902 8.409321 7.855355 7.072189 10.171106 7.687399 5.014115 2.502485 10.490745 9.394122 4.352042 0.000000 8.563779 5.147557 5.598781 8.537360 8.180450 6.696554 6.395365 6.226811 5.461616 6.975787 7.291132 6.253878 7.558899 5.797255 6.111414 3.942280 8.156329 6.163345 7.657072 3.443162 3.442235 8.077729 7.155414 2.181554 2.181380 1.095980 5.933578 5.928254 5.967967 7.982196 7.156673 7.084297 9.035198 5.605947 4.338483 4.346485 8.921050 7.409638 2.523046 2.514321 0.000000 7.661516 7.603790 5.580088 0.994940 2.409264 6.934645 3.639629 3.297477 4.114026 5.511408 9.126317 9.113380 7.808190 7.780856 4.818293 5.569533 10.380534 10.358765 1.976334 6.279943 6.495581 11.496399 11.486621 7.657881 7.838640 8.350959 4.041818 4.163834 3.960268 5.381896 5.418236 3.296117 10.583333 10.547586 5.947488 6.334313 12.483628 12.468011 8.309620 8.615700 9.431724 0.000000 C19H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:26,24,25,22,23,20,21,17,18,9,10,16,11,12,8,15,13,14,19,7,6,3,1,2,4,5/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s6;;s11;s1s6s11;s2s6s12;s3s7s10;s9;s11;s12;s4s5s8;s16;s16;s17;s18s22;s20;s21;s24s25;s8;s9;s9;s10;s10;s7;s17;s18;s20;s21;s22;s23;s24;s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3159335 0.1244230 0.0975549 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= 17766 NPrTT= 92400 LenC2= 14784 LenP2D= 45988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1217.23595824826 -1216.76632343707 0.469634811183 -1217.60925921459 -0.842935777513 -1217.72141166628 -0.112152451698 -1217.75868396789 -0.037272301606 -1217.77539405831 -0.016710090419 -1217.77858198133 -0.003187923025 -1217.77865202188 -0.000070040544 -1217.77867814827 -0.000026126392 -1217.77868613213 -0.000007983861 -1217.77868301094 0.000003121193 -1217.77868935026 -0.000006339325 -1217.77868551177 0.000003838491 -1217.77869003396 -0.000004522189 -1217.77869022086 -0.000000186896 -1217.77869022294 -0.000000002079 -1217.77869022358 -0.000000000646 -1217.77869022366 -0.000000000077 -1217.77869022373 -0.000000000070 -1217.77869022 19 1.212041612199e+03 -7.271422683674e+03 2.627695908501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 5.23D+02 1.27D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.98D+02 4.04D+00. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.57D-01 1.10D-01. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.48D-04 3.45D-03. 107 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.49D-07 2.46D-05. 21 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.20D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.77D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 635 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.656 35.872 241.348 -12.974 -0.182 162.688 478.637 65.820 493.656 -38.743 29.492 371.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7401.100S 2017-06-28T20:29:03.000+02:00 -18.83249 -18.78604 -18.77481 -18.77395 -18.74386 -14.06313 -14.04165 -10.05607 -10.03176 -10.03121 -10.01421 -9.97273 -9.96326 -9.94396 -9.94361 -9.93960 -9.93912 -9.93823 -9.93789 -9.91938 -9.91170 -9.89973 -9.89925 -9.89844 -9.89595 -9.89538 -1.03648 -0.99235 -0.97336 -0.95972 -0.95725 -0.89247 -0.86527 -0.81313 -0.77306 -0.74857 -0.72936 -0.71146 -0.68614 -0.66887 -0.66603 -0.62332 -0.61660 -0.59597 -0.57086 -0.56659 -0.55376 -0.53854 -0.52828 -0.52017 -0.49697 -0.47873 -0.46640 -0.45872 -0.45452 -0.43734 -0.43106 -0.42665 -0.42453 -0.41583 -0.41434 -0.40995 -0.40765 -0.39900 -0.39454 -0.38871 -0.37927 -0.36916 -0.36554 -0.36194 -0.35847 -0.35554 -0.34943 -0.34818 -0.34299 -0.33685 -0.33575 -0.32936 -0.31048 -0.29682 -0.29430 -0.29024 -0.26124 -0.26072 -0.25765 -0.25044 -0.24740 -0.22967 -0.22932 -0.21785 -0.21566 -0.21024 -0.12479 -0.08025 -0.07253 -0.03437 -0.03050 -0.02947 -0.02324 0.00962 0.01555 0.05163 0.07881 0.08863 0.09059 0.09603 0.09703 0.10462 0.10677 0.11195 0.11425 0.11485 0.12273 0.12448 0.12720 0.13320 0.14001 0.14635 0.14770 0.15321 0.15650 0.16217 0.16743 0.17279 0.18237 0.18596 0.19201 0.19319 0.20411 0.21144 0.21570 0.23122 0.23747 0.23989 0.24931 0.25122 0.25603 0.26311 0.26816 0.27101 0.27304 0.28443 0.28784 0.28948 0.29496 0.30046 0.30611 0.30872 0.31731 0.32445 0.32522 0.32747 0.33489 0.33537 0.34337 0.34741 0.35032 0.35498 0.35997 0.36499 0.36814 0.37365 0.37924 0.38058 0.38586 0.39074 0.40112 0.40594 0.40815 0.41835 0.42043 0.42637 0.43147 0.43248 0.43779 0.44412 0.44960 0.45208 0.45611 0.46669 0.47047 0.48445 0.49482 0.50496 0.51468 0.52346 0.52935 0.53417 0.53935 0.54893 0.55853 0.57093 0.58442 0.59378 0.59808 0.60536 0.61739 0.62257 0.62896 0.64266 0.64759 0.66301 0.66973 0.67402 0.69150 0.69302 0.69992 0.72073 0.72767 0.73826 0.74497 0.76145 0.76785 0.77809 0.78603 0.79109 0.80736 0.81243 0.84265 0.84412 0.85749 0.87306 0.88389 0.89334 0.90256 0.90460 0.91433 0.92312 0.93374 0.93863 0.94747 0.95651 0.97278 0.98379 0.99145 1.01249 1.03001 1.03836 1.06722 1.07341 1.09177 1.09521 1.11178 1.13398 1.13654 1.14231 1.15569 1.15769 1.17603 1.18569 1.19509 1.23502 1.25091 1.25826 1.31567 1.32993 1.40548 1.43673 1.46907 1.50573 1.52301 1.59820 1.65672 1.68438 1.74081 1.77425 22.24348 22.31536 22.41122 22.43852 22.46455 22.54101 22.54378 22.55657 22.55940 22.56827 22.58257 22.59911 22.64745 22.66164 22.66889 22.67792 22.68733 22.76650 22.78960 31.48461 31.49463 41.43541 41.51726 41.52360 41.55655 41.57425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196079 -0.217341 -0.236872 -0.438565 -0.211407 -0.212570 -0.397501 -0.142820 -0.607712 -0.534880 0.184537 0.189295 0.108439 0.140236 0.298705 0.520218 -0.351766 -0.353551 0.162137 -0.364083 -0.419094 -0.210436 -0.210353 -0.227914 -0.221812 -0.244255 0.313082 0.242017 0.220974 0.281301 0.250179 0.326981 0.269861 0.266500 0.238772 0.231840 0.239146 0.238552 0.238184 0.222746 0.224526 0.390783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.196079 -0.217341 -0.236872 -0.047782 -0.211407 -0.212570 -0.070520 0.170262 -0.144720 -0.003400 0.184537 0.189295 0.108439 0.140236 0.298705 0.520218 -0.081905 -0.087050 0.162137 -0.125312 -0.187254 0.028710 0.028199 0.010270 0.000934 -0.019730 0.00000 7.16000447e-01 3.36702687e-03 1.24072800e+00 2.81656371e+02 3.58721886e+01 2.41347641e+02 -1.29741853e+01 -1.82243528e-01 1.62687567e+02 -9.4760 -3.9003 -0.0008 -0.0004 0.0003 4.0562 11.4517 13.7648 29.3990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2719 13.2655 29.3356 31.9886 36.1761 51.1929 57.1524 72.4742 86.7990 109.5939 129.0696 141.1455 153.0465 183.2201 224.0020 233.5408 250.6043 276.8139 290.0360 309.8876 329.7096 343.6741 394.3673 403.7104 414.4188 456.0281 469.9168 493.9997 521.1903 526.8507 544.2474 556.4607 578.0599 593.1255 603.5671 613.8000 617.0449 658.5620 682.3040 685.3128 691.9763 703.6875 705.2824 746.8153 760.6739 787.3305 797.0717 801.3475 834.3405 850.7986 858.8030 869.7422 906.4113 919.1285 922.5321 944.0931 973.8821 974.4988 977.7154 989.7815 994.2930 1000.0579 1005.9704 1020.0767 1025.5428 1071.5449 1074.9653 1081.5446 1089.3103 1102.3224 1169.6360 1171.5876 1173.0184 1187.2116 1188.7612 1210.8664 1215.2388 1227.8202 1258.7449 1284.3597 1290.0696 1309.9091 1313.0201 1316.9398 1333.1604 1342.1245 1369.7169 1384.8126 1416.4282 1430.9551 1440.5913 1454.7582 1455.6387 1464.0549 1482.6526 1496.7774 1593.9326 1614.3258 1614.7941 1620.5679 1631.2135 1642.3580 1672.0501 1681.9015 2992.8868 3003.2421 3049.9706 3062.9069 3067.8823 3115.2824 3128.1981 3137.7036 3139.9608 3149.6433 3153.8697 3165.9277 3166.8342 3175.4198 3524.3946 3544.3048 6.6071 4.9984 8.3059 7.7571 6.8225 4.3370 5.5146 7.7130 5.8786 7.8639 6.2575 5.2467 7.8285 7.0293 3.7776 5.1917 4.5799 6.0610 4.7166 2.8156 7.6284 8.7956 2.4556 2.7874 3.2254 4.8701 4.5429 3.9866 5.0183 4.9157 4.5364 3.6228 1.6148 1.6707 6.6935 2.2782 5.9763 4.8201 6.9173 5.1694 3.9370 1.9943 3.1592 3.3751 1.9193 5.1625 1.9528 4.2949 4.4616 1.3077 2.9275 2.7161 1.4058 2.7928 2.0260 3.3383 1.4100 1.4026 5.9441 3.8050 1.6050 2.6841 1.3499 2.0172 2.1405 2.5548 2.6061 2.1432 2.2011 2.3544 1.1546 1.1200 1.8167 1.1793 1.2460 3.1661 2.5833 2.0743 1.3197 1.4824 1.6767 1.3903 1.3468 1.4496 1.3479 1.7117 4.9452 7.3228 5.2410 1.1520 2.1328 2.4825 2.7894 1.1468 2.3409 1.7570 6.0280 6.3064 7.6591 7.9022 11.5722 7.6314 9.2345 11.7179 1.0604 1.0579 1.0895 1.0970 1.1035 1.0869 1.0873 1.0908 1.0864 1.0965 1.0907 1.0956 1.1009 1.1003 1.0643 1.0773 0.0005 0.0005 0.0042 0.0047 0.0053 0.0067 0.0106 0.0239 0.0261 0.0556 0.0614 0.0616 0.1080 0.1390 0.1117 0.1668 0.1695 0.2736 0.2338 0.1593 0.4886 0.6121 0.2250 0.2677 0.3264 0.5967 0.5911 0.5732 0.8032 0.8039 0.7917 0.6609 0.3179 0.3463 1.4367 0.5057 1.3407 1.2317 1.8973 1.4304 1.1107 0.5818 0.9259 1.1091 0.6543 1.8855 0.7310 1.6250 1.8299 0.5577 1.2721 1.2106 0.6805 1.3901 1.0159 1.7531 0.7879 0.7848 3.3478 2.1962 0.9349 1.5816 0.8049 1.2367 1.3264 1.7284 1.7743 1.4771 1.5388 1.6855 0.9306 0.9057 1.4728 0.9793 1.0374 2.7351 2.2478 1.8424 1.2320 1.4407 1.6442 1.4056 1.3680 1.4812 1.4115 1.8166 5.4664 8.2739 6.1952 1.3898 2.6078 3.0955 3.4823 1.4482 3.0318 2.3192 9.0232 9.6831 11.7669 12.2274 18.1421 12.1280 15.2111 19.5299 5.5961 5.6216 5.9713 6.0637 6.1194 6.2147 6.2687 6.3273 6.3111 6.4086 6.3919 6.4701 6.5051 6.5370 7.7892 7.9736 0.1240 0.6525 3.4710 0.4643 1.4336 0.6326 1.5269 5.3962 0.3032 5.0552 0.4923 0.2168 1.1315 3.4690 3.2737 1.1522 6.2611 1.7705 5.4580 0.7402 2.7588 17.4842 6.5562 0.3597 2.7765 0.1057 33.9854 8.5571 2.9876 11.3613 19.6720 14.2052 11.8213 227.7640 20.8071 41.7265 1.2818 0.0042 1.7500 6.5153 28.2688 51.2934 41.4253 62.5404 57.3908 0.0620 26.2234 3.1210 0.8142 3.0445 12.4801 10.6145 0.0484 18.8966 26.5805 67.9242 2.0246 0.6346 24.1964 0.6559 0.1088 2.1390 0.0204 0.5121 5.2554 36.6954 18.1726 223.4491 29.5406 23.9003 11.1644 1.5988 5.3476 1.0888 1.3213 53.3612 2.9357 94.9873 13.0341 0.8760 34.6443 33.2908 8.7015 14.2473 13.4136 17.7455 273.0094 0.1892 3.5528 51.7974 6.5188 12.1292 2.2610 59.5857 12.4669 220.4388 2.3065 5.7691 0.8960 75.7618 365.9249 178.9968 248.3127 52.9427 28.1613 26.9655 3.1450 15.5625 3.7472 5.3763 5.5548 12.4602 1.6636 42.7317 6.2513 5.5011 15.1144 20.5041 35.7610 41.0819 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.08 0.19 0.06 0.13 -0.10 0.05 0.03 0.04 0.03 -0.03 -0.10 0.10 -0.06 -0.15 0.02 0.04 0.06 0.01 0.03 0.00 0.02 0.01 -0.04 -0.05 -0.03 -0.05 0.00 0.08 0.10 0.02 -0.07 0.02 0.04 0.00 -0.07 0.00 -0.04 0.10 0.04 0.07 -0.04 0.02 0.05 0.04 -0.08 0.01 0.02 0.02 -0.14 0.02 0.06 -0.01 -0.16 0.06 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