Gaussian 09 GINC-KIMIK2072 CBGUSER 000273043 EM64L-G09RevD.01 13-Mar-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 216.15129999999988 0 1 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-346.inp" -scrdir="/scratch/" chk=000273043.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 000273043 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 16 16 14 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 17 10 11 5 7 8 5 6 10 18 19 9 12 13 20 21 14 22 23 11 15 11 16 24 25 26 27 28 29 30 17 31 17 32 33 1.1998 1.1949 1.4904 1.4986 1.5011 1.4878 1.4235 1.4344 1.1168 1.1202 1.432 1.3938 1.5287 1.1156 1.1119 1.5283 1.1148 1.1116 1.4696 1.3902 1.5866 1.4001 1.0938 1.095 1.1053 1.0958 1.0953 1.0992 1.0955 1.401 1.0915 1.4011 1.0922 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 5 6 3 3 3 4 4 18 4 4 9 3 3 3 13 13 20 3 3 3 14 14 22 6 6 11 1 1 4 2 2 9 6 6 16 7 7 7 25 25 26 8 8 8 28 28 29 9 9 17 12 12 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 6 10 10 4 18 19 18 19 19 9 12 12 13 20 21 20 21 21 14 22 23 22 23 23 11 15 15 4 11 11 9 10 10 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33 113.0898 112.1137 111.929 124.6089 123.2518 110.4442 109.0583 110.5906 114.0533 107.7931 106.9049 108.204 109.5563 129.4124 121.01 111.3435 106.8122 112.5689 109.0933 110.1928 106.6094 109.644 108.8752 112.4714 109.1699 110.3415 106.2328 109.793 120.2701 129.9327 123.9163 130.4721 105.5943 131.9455 124.016 104.0381 117.6518 120.8897 121.4207 112.4483 110.9877 110.9233 107.5282 107.4399 107.2796 112.2374 110.9013 110.9111 106.9306 107.8829 107.7712 118.7079 120.195 121.097 121.7663 118.9801 119.2532 120.5755 119.6952 119.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 15 15 6 6 11 11 1 1 4 4 6 6 24 24 9 9 31 31 12 12 32 32 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 4 18 19 4 18 19 13 20 21 13 20 21 14 22 23 14 22 23 3 18 19 3 18 19 9 12 9 12 1 11 1 11 11 15 11 15 16 24 16 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 10 2 10 17 31 17 31 2 9 2 9 17 32 17 32 16 33 16 33 15 33 15 33 -149.0422 -30.6728 91.545 83.2636 -158.3671 -36.1492 64.1374 -176.854 -60.1774 -168.0719 -49.0632 67.6133 -153.2406 -33.8661 83.5933 78.4495 -162.176 -44.7166 61.5686 -58.5404 -174.673 -102.161 137.7299 21.5973 -172.8551 8.8422 -7.3354 174.3619 -7.8919 173.4814 -173.6454 7.7279 3.5804 -177.0986 -177.9496 1.3714 176.7182 -5.4877 -1.4156 176.3785 -85.1479 35.3508 154.512 157.2149 -82.2864 36.8748 40.4966 160.9953 -79.8435 -69.1594 50.3727 170.0865 171.6473 -68.8206 50.8931 55.2546 174.7867 -65.4995 -178.6452 1.1225 2.1196 -178.1127 -0.2565 179.8424 178.9102 -0.9909 -4.0182 176.1902 174.4836 -5.308 0.4075 -179.8033 -177.3742 2.415 -0.7448 179.6676 179.1554 -0.4322 0.6846 -179.728 -179.1041 0.4834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8367 LenP2D= 27747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00330 0.00384 0.00455 0.00558 0.00655 0.00750 0.00961 0.01513 0.01602 0.01770 0.01903 0.02073 0.02080 0.02087 0.02131 0.02140 0.02156 0.02827 0.03909 0.04176 0.04466 0.05340 0.05409 0.05450 0.05459 0.05626 0.05670 0.06246 0.06507 0.09258 0.09423 0.09782 0.12868 0.12958 0.13239 0.15646 0.15854 0.15957 0.15988 0.15999 0.16000 0.16007 0.16042 0.16124 0.16191 0.17503 0.19734 0.21390 0.21981 0.22488 0.22593 0.23077 0.24257 0.24548 0.24975 0.24989 0.25194 0.25457 0.25705 0.29532 0.29677 0.31084 0.31761 0.31995 0.32068 0.32287 0.32478 0.32725 0.32863 0.33125 0.33198 0.33783 0.34176 0.34215 0.34220 0.34258 0.34383 0.34566 0.34646 0.34787 0.34850 0.35119 0.37170 0.38611 0.40991 0.42238 0.43914 0.45589 0.46312 0.48080 0.86165 1.06074 RFO step: Lambda=-1.29401285D-07. 1 2 3 0.00259896 0.00000312 0.00000000 0.00000222 0.00000052 0.00000052 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 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 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 2.36888 2.36979 2.79300 2.81732 2.82052 2.77532 2.69299 2.66453 2.08834 2.10649 2.69715 2.65476 2.91266 2.08598 2.11448 2.90823 2.08783 2.11214 2.78689 2.66185 2.97436 2.68151 2.06322 2.08935 2.08694 2.08920 2.08857 2.08584 2.08908 2.67225 2.06928 2.68170 2.07121 2.06824 1.95478 1.96036 1.98050 2.19196 2.15708 1.93361 1.95995 1.88981 1.97824 1.90386 1.83873 1.89112 1.92478 2.24415 2.11425 1.98109 1.87004 1.94414 1.89249 1.91610 1.85430 1.96791 1.87612 1.93697 1.89673 1.92395 1.85774 1.88715 2.11096 2.28506 2.20585 2.23185 1.84546 2.27470 2.17485 1.83363 2.04904 2.11429 2.11935 1.96369 1.92371 1.92209 1.89051 1.87091 1.89073 1.95986 1.92219 1.92212 1.88614 1.87560 1.89613 2.06838 2.09247 2.12233 2.12907 2.07377 2.08031 2.09459 2.09863 2.08995 -2.79433 -0.69116 1.40754 1.23612 -2.94390 -0.84519 1.32958 -2.86495 -0.84384 -2.71146 -0.62281 1.39830 -2.72493 -0.63487 1.39005 1.31899 -2.87414 -0.84922 1.11805 -0.97698 -3.00391 -2.06218 2.12598 0.09904 3.09053 -0.04764 -0.01664 3.12838 0.03639 -3.09751 -3.13881 0.01048 0.01544 -3.13041 -3.12928 0.00806 3.12504 -0.05012 -0.01281 3.09522 -1.09022 1.02183 3.10696 3.11714 -1.05400 1.03113 1.09827 -3.07286 -0.98773 -1.10259 1.00026 3.09115 3.10248 -1.07785 1.01303 1.07276 -3.10758 -1.01669 3.13509 -0.00856 -0.00167 3.13786 0.00139 3.14074 3.13763 -0.00620 0.00488 -3.13481 3.13862 -0.00107 0.00872 -3.14156 -3.09920 0.03370 -0.00547 3.13985 3.13840 0.00053 0.00038 3.13827 -3.13249 0.00540 -0.00007 -0.00009 -0.00006 -0.00008 -0.00005 0.00004 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00008 -0.00009 -0.00010 0.00007 0.00002 -0.00001 0.00003 0.00001 0.00007 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00001 -0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00012 0.00001 -0.00004 0.00003 0.00013 0.00014 -0.00001 0.00000 -0.00011 -0.00017 -0.00004 0.00010 -0.00006 -0.00009 -0.00010 0.00012 -0.00004 0.00011 -0.00001 0.00001 -0.00009 0.00014 0.00002 -0.00001 -0.00009 -0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00011 0.00013 0.00006 -0.00005 0.00002 -0.00006 0.00003 0.00009 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00105 0.00122 0.00111 0.00080 0.00098 0.00086 0.00203 0.00187 0.00186 0.00225 0.00208 0.00207 0.00045 0.00043 0.00035 0.00024 0.00021 0.00013 0.00017 -0.00009 0.00016 0.00048 0.00022 0.00047 0.00038 0.00068 0.00010 0.00040 -0.00024 -0.00057 0.00003 -0.00030 0.00016 0.00026 -0.00011 -0.00001 -0.00025 -0.00027 0.00008 0.00006 0.00048 0.00045 0.00048 0.00069 0.00065 0.00069 0.00066 0.00062 0.00066 0.00056 0.00049 0.00057 0.00065 0.00058 0.00066 0.00075 0.00068 0.00076 0.00045 -0.00033 0.00033 -0.00045 -0.00005 -0.00009 0.00008 0.00004 -0.00067 0.00005 -0.00033 0.00039 -0.00008 0.00000 -0.00007 0.00001 0.00005 0.00007 0.00009 0.00011 0.00002 0.00000 -0.00006 -0.00008 -0.00005 -0.00007 -0.00029 -0.00019 -0.00017 0.00010 0.00009 -0.00003 0.00001 0.00006 0.00004 -0.00005 0.00009 0.00002 0.00000 0.00002 0.00001 0.00006 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00024 0.00004 0.00038 -0.00011 0.00008 0.00003 0.00015 0.00007 -0.00002 -0.00010 -0.00002 -0.00010 -0.00003 0.00006 -0.00002 0.00017 0.00025 -0.00007 -0.00013 -0.00020 -0.00002 0.00027 -0.00002 0.00012 -0.00028 -0.00005 -0.00007 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00009 0.00008 -0.00003 0.00002 0.00008 0.00012 -0.00013 0.00000 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 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-0.00010 0.00004 0.00006 0.00028 0.00021 -0.00002 -0.00010 -0.00013 -0.00027 -0.00008 0.00016 -0.00008 0.00008 0.00014 0.00005 -0.00017 -0.00010 -0.00002 0.00028 -0.00010 0.00026 -0.00026 -0.00006 -0.00016 -0.00001 0.00002 -0.00001 -0.00007 0.00007 0.00000 -0.00007 0.00003 0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00015 0.00004 0.00014 -0.00008 0.00004 0.00002 0.00015 -0.00004 -0.00003 -0.00008 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00218 0.00236 0.00216 0.00116 0.00135 0.00114 0.00125 0.00119 0.00128 0.00207 0.00201 0.00209 0.00246 0.00224 0.00212 0.00154 0.00132 0.00121 0.00058 0.00021 0.00064 0.00066 0.00028 0.00071 0.00071 0.00087 0.00065 0.00080 -0.00044 -0.00089 -0.00038 -0.00083 -0.00015 0.00015 -0.00029 0.00001 -0.00020 -0.00023 -0.00003 -0.00006 0.00138 0.00146 0.00144 0.00126 0.00135 0.00133 0.00144 0.00152 0.00150 0.00069 0.00077 0.00080 0.00082 0.00090 0.00093 0.00119 0.00127 0.00131 -0.00003 -0.00034 -0.00037 -0.00068 0.00001 0.00000 0.00038 0.00037 -0.00004 0.00025 0.00042 0.00071 0.00004 0.00002 0.00007 0.00005 0.00000 0.00005 0.00001 0.00006 -0.00002 -0.00007 -0.00001 -0.00006 2.36877 2.36967 2.79263 2.81705 2.82025 2.77549 2.69310 2.66449 2.08838 2.10655 2.69726 2.65474 2.91276 2.08598 2.11444 2.90826 2.08785 2.11219 2.78693 2.66184 2.97430 2.68150 2.06316 2.08935 2.08689 2.08919 2.08855 2.08583 2.08906 2.67221 2.06928 2.68166 2.07121 2.06824 1.95507 1.96045 1.98100 2.19186 2.15712 1.93367 1.96023 1.89003 1.97822 1.90375 1.83860 1.89085 1.92470 2.24431 2.11417 1.98118 1.87019 1.94419 1.89232 1.91600 1.85428 1.96819 1.87602 1.93723 1.89647 1.92390 1.85758 1.88714 2.11099 2.28505 2.20578 2.23192 1.84546 2.27463 2.17488 1.83367 2.04907 2.11431 2.11930 1.96370 1.92356 1.92213 1.89065 1.87083 1.89077 1.95988 1.92235 1.92208 1.88611 1.87552 1.89610 2.06839 2.09244 2.12235 2.12911 2.07379 2.08025 2.09457 2.09867 2.08993 -2.79215 -0.68880 1.40970 1.23728 -2.94255 -0.84405 1.33084 -2.86375 -0.84257 -2.70939 -0.62080 1.40039 -2.72247 -0.63263 1.39218 1.32053 -2.87282 -0.84801 1.11864 -0.97677 -3.00328 -2.06152 2.12626 0.09975 3.09124 -0.04678 -0.01599 3.12918 0.03596 -3.09839 -3.13918 0.00966 0.01529 -3.13026 -3.12956 0.00807 3.12483 -0.05036 -0.01284 3.09515 -1.08884 1.02329 3.10840 3.11840 -1.05265 1.03246 1.09971 -3.07134 -0.98623 -1.10190 1.00103 3.09195 3.10330 -1.07696 1.01396 1.07395 -3.10630 -1.01539 3.13506 -0.00890 -0.00204 3.13718 0.00140 3.14074 3.13801 -0.00583 0.00484 -3.13456 3.13904 -0.00036 0.00876 -3.14154 -3.09913 0.03376 -0.00548 3.13989 3.13841 0.00059 0.00036 3.13820 -3.13250 0.00534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.009438 0.002599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.046593e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 17 10 11 5 7 8 5 6 10 18 19 9 12 13 20 21 14 22 23 11 15 11 16 24 25 26 27 28 29 30 17 31 17 32 33 1.2536 1.254 1.478 1.4909 1.4926 1.4686 1.4251 1.41 1.1051 1.1147 1.4273 1.4048 1.5413 1.1039 1.1189 1.539 1.1048 1.1177 1.4748 1.4086 1.574 1.419 1.0918 1.1056 1.1044 1.1056 1.1052 1.1038 1.1055 1.4141 1.095 1.4191 1.096 1.0945 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 5 5 7 5 5 6 3 3 3 4 4 18 4 4 9 3 3 3 13 13 20 3 3 3 14 14 22 6 6 11 1 1 4 2 2 9 6 6 16 7 7 7 25 25 26 8 8 8 28 28 29 9 9 17 12 12 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 6 10 10 4 18 19 18 19 19 9 12 12 13 20 21 20 21 21 14 22 23 22 23 23 11 15 15 4 11 11 9 10 10 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33 112.0007 112.3202 113.4746 125.5899 123.5914 110.7877 112.2967 108.2782 113.345 109.083 105.3516 108.353 110.2817 128.5801 121.1378 113.5084 107.1456 111.391 108.4315 109.7842 106.2438 112.753 107.4937 110.9803 108.6749 110.2343 106.4405 108.1259 120.9493 130.9242 126.3856 127.8757 105.737 130.3307 124.6099 105.0594 117.4012 121.1402 121.4299 112.5114 110.2205 110.1275 108.318 107.1952 108.3309 112.292 110.1336 110.1295 108.0677 107.4639 108.6405 118.5094 119.8897 121.6008 121.987 118.8183 119.1929 120.0114 120.2428 119.7455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 6 6 15 15 6 6 11 11 1 1 4 4 6 6 24 24 9 9 31 31 12 12 32 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 4 18 19 4 18 19 13 20 21 13 20 21 14 22 23 14 22 23 3 18 19 3 18 19 9 12 9 12 1 11 1 11 11 15 11 15 16 24 16 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 10 2 10 17 31 17 31 2 9 2 9 17 32 17 32 16 33 16 33 15 33 15 -160.1031 -39.6005 80.6462 70.8246 -168.6728 -48.426 76.1796 -164.1493 -48.3487 -155.3553 -35.6842 80.1165 -156.1268 -36.3752 79.6442 75.5723 -164.6761 -48.6567 64.0597 -55.9767 -172.1115 -118.1541 121.8096 5.6748 177.0744 -2.7297 -0.9533 179.2427 2.0851 -177.474 -179.8404 0.6005 0.8846 -179.3591 -179.2943 0.4619 179.0514 -2.8719 -0.7338 177.3428 -62.4652 58.5465 178.0155 178.5988 -60.3895 59.0795 62.9264 -176.0619 -56.593 -63.1737 57.3109 177.1096 177.759 -61.7564 58.0423 61.4645 -178.051 -58.2522 179.6274 -0.4905 -0.0959 179.7862 0.0797 179.9513 179.773 -0.3553 0.2794 -179.6115 179.8297 -0.0611 0.4995 -179.9983 -177.5712 1.9309 -0.3136 179.9 179.817 0.0306 0.022 179.8095 -179.4783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035536 0.000000 3.786879 5.636041 0.000000 2.327570 3.547835 2.425410 0.000000 2.934204 4.941735 1.490353 1.487762 0.000000 3.489387 3.546842 3.087081 1.423498 2.577888 0.000000 5.143190 7.088179 1.498568 3.711572 2.493714 4.229659 0.000000 3.603229 5.675167 1.501145 3.148126 2.481731 3.974646 2.485836 0.000000 3.587601 2.436240 4.294996 2.332728 3.761629 1.431995 5.566339 4.870293 0.000000 1.199775 2.462981 3.428986 1.434422 2.571248 2.347415 4.843485 3.590472 2.410041 0.000000 2.535322 1.194916 4.547086 2.407998 3.850474 2.373963 5.967845 4.771548 1.469633 1.586595 0.000000 4.800047 4.823120 3.337829 2.547226 3.161836 1.393794 4.072390 4.501852 2.459635 3.706726 3.694760 0.000000 5.927983 7.496009 2.500010 4.043835 3.028256 4.191266 1.528668 3.832410 5.611763 5.399931 6.311847 3.599650 0.000000 4.761375 6.289275 2.476193 4.177504 3.763312 4.606627 3.135484 1.528273 5.372500 4.599071 5.446922 4.910385 4.364977 0.000000 4.943844 3.165848 5.381069 3.642233 4.992782 2.447479 6.535406 6.014463 1.390175 3.785540 2.591374 2.850965 6.377630 6.287468 0.000000 5.864015 5.196210 4.648191 3.762727 4.549182 2.390481 5.324447 5.714236 2.781533 4.694715 4.233393 1.400132 4.711818 5.892255 2.433708 0.000000 5.931576 4.536021 5.518469 4.190615 5.302153 2.784977 6.424736 6.371291 2.401323 4.734895 3.819366 2.447273 5.989879 6.513739 1.400975 1.401139 0.000000 3.810690 5.599640 2.153895 2.115723 1.116845 2.856527 2.572779 3.424059 4.160865 3.361387 4.476535 3.078503 2.562874 4.615118 5.257149 4.444618 5.360985 0.000000 2.521031 5.093692 2.199280 2.106522 1.120173 3.449167 3.073593 2.644479 4.421394 2.637596 4.151688 4.220985 3.839019 4.129846 5.748399 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85919 0.97668 0.82863 1.25020 1.10964 1.04974 0.37052 0.21196 0.35361 1.13247 0.85916 0.98145 0.82940 1.17262 1.26306 0.96300 0.26508 0.33043 0.30303 1.15950 0.83078 0.83820 0.76182 0.98854 1.06984 0.92448 0.18315 0.25014 0.09674 1.15923 0.83092 0.82081 0.74376 0.97569 0.96582 1.12977 0.13217 0.07276 0.39964 1.17437 0.81424 0.73486 0.69136 0.74951 0.96447 0.88387 0.05525 0.20863 0.13050 1.17438 0.81381 0.76864 0.33632 0.88902 0.88880 0.79696 -0.08230 -0.09649 0.17217 1.17434 0.81426 0.73326 0.61145 0.82352 0.88615 0.91520 0.10340 0.11425 0.13942 1.17435 0.81421 0.73358 0.62679 0.94428 0.86395 0.81708 0.19161 0.13074 0.03295 1.17422 0.81388 0.74667 0.43766 0.90651 0.91334 0.83946 -0.12933 -0.07192 0.20474 1.17454 0.81388 0.79243 0.29777 0.89277 0.85470 0.74751 0.15286 0.09040 0.15641 1.17450 0.81369 0.78592 0.37093 0.87205 0.92608 0.72104 0.14594 0.09826 0.15493 1.17429 0.81401 0.75232 0.48735 0.94227 0.90326 0.80616 0.11953 0.01242 0.23868 1.17421 0.81428 0.72540 0.68928 0.92679 0.89181 0.90565 0.22493 0.17601 0.18201 1.17422 0.81434 0.72797 0.66642 0.92874 0.90912 0.88422 0.22957 0.19904 0.15194 1.17438 0.81400 0.75693 0.54550 0.93659 0.92471 0.75773 0.17633 0.05759 0.20701 1.17442 0.81408 0.75960 0.53469 0.90836 0.94418 0.75409 -0.00865 0.12900 0.21200 1.17435 0.81416 0.75174 0.52224 0.91204 0.92749 0.79302 0.06214 0.07733 0.21785 0.51143 0.25543 0.50519 0.24582 0.51319 0.27444 0.51473 0.28716 0.51252 0.24548 0.51446 0.28637 0.51602 0.26531 0.51672 0.26349 0.51527 0.25988 0.51294 0.25661 0.51692 0.27436 0.50984 0.25354 0.51309 0.26738 0.51424 0.21726 0.51702 0.25029 0.51810 0.24333 3.8128 4.8390 -1.4611 6.3315 -94.9518 -108.4288 -99.5849 -10.0006 -0.3030 0.8010 6.0367 -7.4403 1.4036 -10.0006 -0.3030 0.8010 -18.9632 58.1864 -13.8987 -6.1085 29.4353 -9.9774 -6.7041 -13.1424 -17.0438 -11.4293 -3074.6651 -1698.5486 -702.3984 -61.3278 -34.2833 -44.1919 153.7213 -42.5854 153.3197 -796.4792 -650.4263 -399.8826 82.4681 0.1639 14.8274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056159 0.000000 4.002263 5.846970 0.000000 2.378356 3.581956 2.447128 0.000000 2.974186 4.959350 1.477992 1.468634 0.000000 3.543290 3.578034 3.162123 1.425072 2.573670 0.000000 5.201823 7.257756 1.490863 3.743902 2.461314 4.401048 0.000000 3.901777 5.828728 1.492556 3.048107 2.467342 3.869647 2.494629 0.000000 3.641506 2.478181 4.432328 2.340516 3.756371 1.427269 5.762525 4.854816 0.000000 1.253555 2.508417 3.557891 1.410009 2.537007 2.333501 4.888188 3.703104 2.420425 0.000000 2.543907 1.254039 4.685595 2.381034 3.809789 2.349826 6.081790 4.832412 1.474757 1.573961 0.000000 4.863438 4.869579 3.342680 2.549770 3.157790 1.404839 4.279130 4.304067 2.466642 3.699683 3.688611 0.000000 6.132827 7.846130 2.536041 4.289453 3.165811 4.577562 1.541315 3.831514 6.004800 5.612417 6.608722 4.041557 0.000000 5.246845 6.724665 2.524464 4.209168 3.801313 4.647866 3.179345 1.538969 5.570693 4.914265 5.763295 4.781347 4.313092 0.000000 5.012296 3.210907 5.538016 3.670842 5.009387 2.467604 6.800939 5.994437 1.408589 3.814976 2.623086 2.878139 6.840994 6.478405 0.000000 5.942534 5.252506 4.701087 3.783775 4.562940 2.412877 5.594950 5.549692 2.796232 4.708733 4.249002 1.418995 5.198080 5.807823 2.453755 0.000000 6.016559 4.594272 5.641598 4.227385 5.329145 2.817617 6.722642 6.285999 2.425953 4.768017 3.854225 2.482091 6.490676 6.577889 1.414096 1.419093 0.000000 3.746577 5.539839 2.104814 2.106982 1.105102 2.855025 2.540816 3.401142 4.117323 3.252036 4.368820 3.120040 2.720357 4.612423 5.242657 4.487108 5.385110 0.000000 2.477659 5.049681 2.175488 2.065494 1.114705 3.419137 2.939369 2.694699 4.378160 2.548232 4.058514 4.207712 3.882182 4.205356 5.728808 5.587876 6.230779 1.799881 0.000000 5.898563 7.924048 2.100351 4.538431 3.374643 5.127242 1.103855 2.540293 6.446203 5.621601 6.775994 4.936756 2.161019 2.722714 7.430370 6.164680 7.302165 3.610366 3.788548 0.000000 5.146181 7.553008 2.166000 4.104223 2.661046 5.008086 1.118935 2.947490 6.319693 5.074360 6.435474 5.077048 2.189788 3.882956 7.468365 6.447527 7.516317 2.673930 2.728816 1.778064 0.000000 3.099216 4.841695 2.107076 2.579877 2.520450 3.438587 3.407217 1.104831 4.162312 2.896681 3.941154 4.177211 4.630997 2.162855 5.349705 5.349679 5.853413 3.595680 2.654496 3.611952 3.795611 0.000000 4.059629 6.412863 2.161384 3.726681 2.909967 4.767877 2.693876 1.117698 5.726150 4.190105 5.500573 5.284773 4.207729 2.192602 6.949449 6.585312 7.318459 3.797131 2.729625 2.654003 2.738182 1.780136 0.000000 5.239411 5.756668 2.835455 2.864227 2.931280 2.179906 3.463519 4.011173 3.460764 4.208154 4.527645 1.091808 3.020425 4.435590 3.969423 2.195754 3.473494 2.725367 4.042887 4.108562 4.327170 4.169325 4.937194 0.000000 5.858934 7.483853 2.858543 3.990965 2.946485 4.249215 2.214271 4.309874 5.647162 5.302676 6.255459 3.753062 1.105635 5.038249 6.478576 4.907545 6.157990 2.158179 3.668591 3.103456 2.581520 4.926769 4.700345 2.816362 0.000000 6.518548 7.865778 2.793423 4.446002 3.604986 4.418282 2.184471 4.005266 5.814091 5.828972 6.616161 3.613804 1.104359 4.167386 6.470564 4.589244 5.944263 3.268867 4.500642 2.502051 3.107671 4.756680 4.605124 2.535991 1.791521 0.000000 7.062351 8.917156 3.480735 5.345218 4.131109 5.676800 2.184180 4.633949 7.103877 6.633346 7.686379 5.101247 1.105556 5.008616 7.925154 6.192236 7.521224 3.634901 4.698659 2.492663 2.504959 5.532213 4.834092 4.052869 1.779719 1.791602 0.000000 6.100484 7.732766 2.845776 4.944163 4.278172 5.370721 2.952739 2.209148 6.430527 5.791799 6.715312 5.295541 3.997410 1.105223 7.304551 6.325772 7.253170 4.917560 4.694044 2.159790 3.664998 3.102502 2.572727 4.742607 4.897501 3.852925 4.486618 0.000000 5.456031 6.445158 2.767406 4.096269 3.971558 4.189887 3.588764 2.180861 5.045777 4.885294 5.464415 4.155411 4.415092 1.103777 5.769691 5.000750 5.744873 4.711460 4.597975 3.259734 4.477643 2.511551 3.108271 3.904608 5.078209 4.017705 5.211388 1.787885 0.000000 5.517179 6.949132 3.472600 4.883821 4.603392 5.381241 4.156591 2.182093 6.117937 5.334477 6.135029 5.666318 5.381463 1.105492 7.021839 6.627200 7.247679 5.516048 4.833552 3.641277 4.714512 2.488007 2.519765 5.438537 6.100536 5.267225 6.032842 1.782407 1.794566 0.000000 5.460870 3.069768 6.505218 4.512665 5.921632 3.456969 7.817747 6.837072 2.172662 4.367873 2.924985 3.972986 7.917250 7.311331 1.095015 3.456790 2.195792 6.203462 6.537529 8.436425 8.448933 6.086848 7.758071 5.064201 7.541939 7.560469 9.005358 8.198241 6.606383 7.748177 0.000000 6.948849 6.344259 5.236085 4.701497 5.273370 3.406060 5.911444 6.162318 3.892211 5.733923 5.343317 2.171230 5.279185 6.253868 3.440769 1.096039 2.175409 5.074835 6.350030 6.402934 6.828093 6.112901 7.202521 2.517016 5.041727 4.520524 6.165188 6.620627 5.397187 7.125727 4.358413 0.000000 7.055121 5.366424 6.671011 5.321261 6.410688 3.911863 7.704110 7.299359 3.424036 5.814933 4.783439 3.464609 7.377599 7.475896 2.180952 2.180107 1.094467 6.426642 7.323158 8.241888 8.534214 6.875107 8.352948 4.367291 7.051942 6.748443 8.369587 8.123445 6.573272 8.119199 2.539159 2.496719 0.000000 0.6275809 0.3529441 0.2716395 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= 199 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8323 LenP2D= 27478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.551924478727 -763.653279571170 -0.101355092443 -763.756185183108 -0.102905611938 -763.200891133591 0.555294049517 -763.870198094523 -0.669306960932 -763.910996060066 -0.040797965543 -763.912674667451 -0.001678607385 -763.912838424490 -0.000163757039 -763.912872037931 -0.000033613441 -763.912874663725 -0.000002625794 -763.912850450868 0.000024212857 -763.912850741283 -0.000000290415 -763.912850652810 0.000000088472 -763.912850872480 -0.000000219670 -763.912850892978 -0.000000020499 -763.912850893647 -0.000000000668 -763.912850893703 -0.000000000057 -763.912850893722 -0.000000000019 -763.912850893718 0.000000000004 -763.912850894 19 7.607926513466e+02 -4.209023983429e+03 1.469781844268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50005251e+00 1.90380680e+00 -5.74840274e-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 8 8 7 7 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 0.021638428 -0.077590622 0.009984460 -0.071115545 -0.048591462 0.030031504 0.008813635 -0.012610913 -0.009784668 0.002333725 -0.003095918 0.005310038 -0.007432396 0.005058111 0.000466968 -0.005307793 -0.017296602 0.000802351 -0.003987330 0.003778746 0.011440783 -0.011528058 0.002767278 0.000319193 0.007597699 -0.000689546 -0.002973783 -0.012732258 0.076421377 -0.018221115 0.072504880 0.042655573 -0.028549418 0.013161734 -0.002925525 -0.003584437 -0.000010422 0.005924418 -0.002147811 -0.001192541 0.000839407 0.004634035 -0.010696590 0.000472908 0.003671883 0.001680007 0.011219743 -0.002142510 -0.009830862 0.008169615 0.002159886 0.000420045 -0.002781827 0.008280406 -0.002794177 0.005117911 0.001978618 -0.003959273 -0.003051566 -0.005171252 0.001948920 -0.002883501 -0.000776470 0.004246562 0.004963844 -0.002278151 0.002117220 -0.000925680 -0.002711283 -0.007499907 -0.000281831 -0.000640589 -0.000541803 -0.001452147 -0.006592228 0.007695219 -0.000430245 0.002441237 0.005042947 0.002943905 -0.001128867 0.006114522 0.002387315 0.000429037 -0.003775526 0.000543298 -0.001429771 0.001620090 -0.004168971 0.005292132 -0.002392382 -0.000866037 0.000871302 0.000622177 0.002560086 -0.000443278 -0.002760948 0.003818861 0.000461798 0.077590622 0.017855432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.933030451238 -763.933046386991 -0.000015935753 -763.933045902222 0.000000484769 -763.933046479564 -0.000000577342 -763.933046531360 -0.000000051796 -763.933046537081 -0.000000005721 -763.933046537968 -0.000000000887 -763.933046537975 -0.000000000008 -763.933046538014 -0.000000000038 -763.933046538 9 7.601983616559e+02 -4.176964232208e+03 1.454018683930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777980 -18.768648 -14.061730 -14.005397 -10.018623 -10.004412 -9.974903 -9.974645 -9.935185 -9.934971 -9.934207 -9.930286 -9.928162 -9.926829 -9.924576 -9.899684 -9.889093 -0.984233 -0.961831 -0.909119 -0.850345 -0.793849 -0.731729 -0.703139 -0.698730 -0.676676 -0.649287 -0.613789 -0.574584 -0.572803 -0.546463 -0.526014 -0.521451 -0.476322 -0.467168 -0.453157 -0.434864 -0.425666 -0.418089 -0.413019 -0.406087 -0.399067 -0.394532 -0.386292 -0.376035 -0.369325 -0.354404 -0.348626 -0.346766 -0.341748 -0.339333 -0.330117 -0.327197 -0.322886 -0.311939 -0.300772 -0.284831 -0.255329 -0.251938 -0.212714 -0.207203 -0.181082 -0.134980 -0.058835 -0.035713 0.021913 0.060310 0.069891 0.074867 0.084077 0.092850 0.098571 0.104493 0.109197 0.112428 0.113756 0.120294 0.131175 0.136570 0.141793 0.143376 0.155073 0.157970 0.163975 0.171454 0.173311 0.178445 0.185260 0.186361 0.189608 0.200711 0.208053 0.218686 0.220573 0.235908 0.242140 0.250310 0.254682 0.263444 0.271199 0.280667 0.287103 0.292499 0.296274 0.306098 0.309224 0.320000 0.322995 0.337156 0.340343 0.347800 0.353715 0.361944 0.366821 0.367933 0.378757 0.387016 0.393899 0.397991 0.410984 0.413427 0.425724 0.430388 0.434715 0.441827 0.452224 0.460459 0.472464 0.491493 0.497119 0.506130 0.536264 0.540612 0.562086 0.586241 0.597936 0.604669 0.610195 0.644246 0.655380 0.670370 0.692798 0.727308 0.736206 0.772063 0.790675 0.799519 0.818396 0.830190 0.855570 0.863583 0.876041 0.895393 0.909576 0.916393 0.924189 0.957521 0.964044 0.973697 0.989554 1.002761 1.034883 1.041018 1.061272 1.062971 1.078583 1.094376 1.105709 1.113502 1.117158 1.139301 1.151868 1.165623 1.215836 1.220857 1.222159 1.270540 1.326560 1.327557 1.388303 1.454653 1.498855 1.548911 1.674477 1.715668 22.257098 22.470554 22.478221 22.508223 22.545331 22.562978 22.567639 22.582022 22.627064 22.641279 22.663579 22.685112 22.769387 31.520999 31.528431 41.525589 41.546806 29.116771 29.116878 22.044132 22.049296 15.955555 15.954148 15.958517 15.953810 15.956229 15.959125 15.954946 15.951358 15.954314 15.958855 15.956002 15.957057 15.957051 2.437558 2.717964 2.043006 1.746666 1.599895 1.594539 1.626105 1.421418 1.628645 1.607903 1.687716 1.591688 1.416703 1.567926 1.426982 1.507199 1.417373 1.395689 1.170384 1.256416 1.532952 1.332410 1.217675 1.206829 1.252131 1.116649 1.819621 2.123905 1.770605 1.219321 1.280260 1.415313 1.629376 1.196589 1.377729 1.251939 1.273455 1.326140 1.170912 1.477461 2.395036 1.300289 1.681550 2.358833 1.756384 1.975983 1.575292 1.669257 2.180706 1.280853 1.124812 1.327982 1.351094 1.654564 1.366106 1.549455 1.423059 1.353071 1.214482 1.308119 1.311586 1.447473 1.443996 1.453620 1.039347 1.270272 1.529762 1.623665 1.147547 1.455626 1.563392 1.406609 1.266659 1.172259 1.542776 1.355198 1.829012 1.593307 1.310927 1.568284 1.627434 1.530744 1.540865 1.429603 1.364139 1.526058 1.747708 1.597090 1.815754 1.850325 1.618031 2.214375 1.820060 1.609256 1.726336 2.099540 1.569528 1.900357 2.133341 2.051013 1.913190 2.296781 1.917171 1.786127 1.835589 2.177306 2.367167 1.771163 2.253256 2.050197 1.725204 2.503640 1.851090 2.208542 2.159413 2.699371 1.848236 2.310734 2.424749 2.247995 2.558740 2.073287 2.326513 2.823031 2.699612 2.422499 2.559093 2.473663 2.421165 2.549430 2.648780 2.528071 2.689490 2.522384 2.909571 2.886063 2.925129 2.944401 2.917135 2.883052 2.907081 2.884320 2.627387 2.922094 2.916427 2.594409 2.751572 2.688106 2.785459 2.741437 2.750898 2.766032 2.662269 2.655787 2.691280 2.856939 2.735395 2.653364 2.831475 2.869937 2.991165 2.825681 2.868084 2.880358 3.963033 4.030619 5.121903 5.188627 57.412006 57.407800 57.397796 57.405820 57.407394 57.406615 57.403018 57.398895 57.380598 57.383347 57.398101 57.393477 57.384269 80.072621 80.073471 105.844138 105.841044 7.601983616559D+02 PT3564.500S 2018-03-13T19:52:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N 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 -0.142616 -0.099687 -0.103197 -0.230571 -0.407038 0.338692 -0.315263 -0.329538 0.164787 0.026722 -0.063335 -0.250304 -0.710367 -0.685586 -0.350756 -0.221767 -0.252355 0.233143 0.248997 0.212376 0.198113 0.242005 0.199170 0.218662 0.219789 0.224848 0.230450 0.208723 0.236618 0.219524 0.268501 0.232689 0.238570 0.00000 -10.00441 -9.97490 -9.97465 -9.93518 -9.93497 -9.93421 -9.93029 -9.92816 -9.92683 -9.92458 -9.89968 -9.88909 -0.98423 -0.96183 -0.90912 -0.85035 -0.79385 -0.73173 -0.70314 -0.69873 -0.67668 -0.64929 -0.61379 -0.57458 -0.57280 -0.54646 -0.52601 -0.52145 -0.47632 -0.46717 -0.45316 -0.43486 -0.42567 -0.41809 -0.41302 -0.40609 -0.39907 -0.39453 -0.38629 -0.37604 -0.36933 -0.35440 -0.34863 -0.34677 -0.34175 -0.33933 -0.33012 -0.32720 -0.32289 -0.31194 -0.30077 -0.28483 -0.25533 -0.25194 -0.21271 -0.20720 -0.18108 -0.13498 -0.05884 -0.03571 0.02191 0.06031 0.06989 0.07487 0.08408 0.09285 0.09857 0.10449 0.10920 0.11243 0.11376 0.12029 0.13117 0.13657 0.14179 0.14338 0.15507 0.15797 0.16397 0.17145 0.17331 0.17845 0.18526 0.18636 0.18961 0.20071 0.20805 0.21869 0.22057 0.23591 0.24214 0.25031 0.25468 0.26344 0.27120 0.28067 0.28710 0.29250 0.29627 0.30610 0.30922 0.32000 0.32299 0.33716 0.34034 0.34780 0.35372 0.36194 0.36682 0.36793 0.37876 0.38702 0.39390 0.39799 0.41098 0.41343 0.42572 0.43039 0.43471 0.44183 0.45222 0.46046 0.47246 0.49149 0.49712 0.50613 0.53626 0.54061 0.56209 0.58624 0.59794 0.60467 0.61020 0.64425 0.65538 0.67037 0.69280 0.72731 0.73621 0.77206 0.79067 0.79952 0.81840 0.83019 0.85557 0.86358 0.87604 0.89539 0.90958 0.91639 0.92419 0.95752 0.96404 0.97370 0.98955 1.00276 1.03488 1.04102 1.06127 1.06297 1.07858 1.09438 1.10571 1.11350 1.11716 1.13930 1.15187 1.16562 1.21584 1.22086 1.22216 1.27054 1.32656 1.32756 1.38830 1.45465 1.49886 1.54891 1.67448 1.71567 22.25710 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13255 0.85910 0.98133 0.85266 1.27503 1.07424 1.01504 0.39646 0.22840 0.36139 1.13258 0.85907 0.98563 0.85631 1.15579 1.25132 0.94327 0.28719 0.34514 0.32424 1.15942 0.83088 0.83101 0.75434 0.95913 1.13430 0.91235 0.13435 0.32358 0.06604 1.15918 0.83097 0.81957 0.72699 0.98059 0.96727 1.14199 0.12035 0.05745 0.42143 1.17432 0.81422 0.73648 0.66792 0.75431 0.97174 0.89216 0.04814 0.20592 0.12977 1.17439 0.81382 0.76701 0.34648 0.89109 0.89013 0.79195 -0.07784 -0.09740 0.18786 1.17434 0.81427 0.73297 0.61944 0.81317 0.89798 0.91449 0.09855 0.12013 0.13031 1.17434 0.81423 0.73346 0.62014 0.94865 0.87233 0.80438 0.19036 0.13317 0.02323 1.17424 0.81390 0.74653 0.44854 0.90850 0.90843 0.83104 -0.14570 -0.08538 0.22706 1.17456 0.81396 0.79010 0.28729 0.89080 0.84897 0.73987 0.16476 0.07658 0.16931 1.17458 0.81372 0.78449 0.40441 0.86744 0.91369 0.69985 0.14134 0.08179 0.17118 1.17433 0.81406 0.75111 0.52879 0.94809 0.89685 0.78807 0.13701 0.01781 0.24348 1.17425 0.81435 0.72607 0.68427 0.92054 0.88190 0.90382 0.22637 0.15951 0.18957 1.17425 0.81435 0.72639 0.67983 0.92055 0.90356 0.88310 0.22108 0.19218 0.16029 1.17441 0.81403 0.75728 0.55640 0.94347 0.91892 0.73773 0.17039 0.05477 0.20862 1.17446 0.81410 0.76001 0.54537 0.90681 0.94257 0.73610 -0.02939 0.12369 0.22579 1.17439 0.81418 0.75248 0.53460 0.91242 0.92240 0.77735 0.05725 0.06643 0.23766 0.51577 0.25310 0.50764 0.24387 0.51688 0.26944 0.51260 0.29283 0.51673 0.25287 0.51239 0.29050 0.51247 0.20998 0.51283 0.27728 0.50950 0.26785 0.50869 0.27124 0.51264 0.28218 0.50877 0.26100 0.50889 0.27440 0.51168 0.21849 0.51480 0.25379 0.51451 0.24773 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 O O N N 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 -0.176200 -0.140528 -0.105391 -0.225787 -0.394975 0.312513 -0.315649 -0.314299 0.172844 0.043809 -0.052480 -0.299609 -0.680645 -0.675566 -0.336024 -0.199508 -0.249157 0.231136 0.248490 0.213683 0.194572 0.230402 0.197105 0.277549 0.209884 0.222649 0.220068 0.205184 0.230236 0.216704 0.269822 0.231413 0.237755 0.00000 1.49674457e+00 2.21152243e+00 -3.29992927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8043 5.6211 -0.8388 6.8391 -95.1031 -111.7349 -99.4134 -12.2390 -0.6157 -0.5290 6.9807 -9.6511 2.6704 -12.2390 -0.6157 -0.5290 -8.3172 77.9073 -6.7476 -1.3204 37.6320 -5.7293 -4.4822 -12.8521 -6.2306 -8.5755 -3295.0953 -1734.2435 -679.4099 -135.6217 -63.2795 -116.5065 75.0274 -49.4869 80.1656 -867.8347 -686.8295 -399.8095 46.6651 -11.3927 6.4598 0 -763.9330465 9.891E-9 3.315E-5 5.1900017,-7.1753761,1.9853744,-9.0993693,-0.4577285,-0.3932938 C01 [X(C13H16N2O2)] 1.4967446 2.2115224 -0.3299929 @ -0.000017231 0.000068401 -0.000004958 0.000066925 0.000056983 -0.000021006 0.000072402 -0.000086977 -0.000046701 -0.000028717 -0.000071557 0.000007924 0.000063254 0.000091378 0.000096782 0.000030736 0.000063989 -0.000022782 -0.000105027 -0.000023835 0.000048954 0.000013972 0.000060420 -0.000087749 -0.000029077 0.000011776 0.000016125 0.000017632 -0.000062615 -0.000027781 -0.000057285 -0.000072862 0.000038437 -0.000012237 -0.000001125 -0.000006283 -0.000007199 0.000028110 -0.000009583 -0.000012499 -0.000008695 0.000006074 0.000007344 -0.000000033 -0.000008763 -0.000011074 -0.000007881 0.000001493 0.000001774 -0.000004345 0.000002684 -0.000010258 -0.000015458 -0.000013453 0.000002921 -0.000017801 -0.000008500 -0.000005253 0.000017103 -0.000009548 0.000006099 0.000001188 -0.000012151 0.000004554 0.000006569 0.000005363 0.000009961 -0.000018992 0.000015230 -0.000009395 -0.000008965 0.000008975 0.000007586 0.000017205 -0.000004647 0.000012807 -0.000007273 0.000002484 -0.000003984 -0.000007386 -0.000001269 -0.000007876 -0.000003569 0.000011991 0.000002591 0.000001514 0.000012020 0.000004712 -0.000001692 -0.000003028 -0.000000295 -0.000002961 0.000006701 -0.000007306 -0.000000387 0.000003708 -0.000000556 -0.000000226 0.000003256 216.15129999999988 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000273043 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1258.inp" -scrdir="/scratch/" chk=000273043-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 000273043 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 16 16 14 14 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 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 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 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 (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| 0.000226 0.000066 0.056486 0.018639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.864633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.8141629627 202 472 202 62 62 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 33 33 33 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 0 216.15129999999988 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056159 0.000000 4.002263 5.846970 0.000000 2.378356 3.581956 2.447128 0.000000 2.974186 4.959350 1.477992 1.468633 0.000000 3.543289 3.578034 3.162124 1.425072 2.573670 0.000000 5.201823 7.257756 1.490863 3.743901 2.461314 4.401048 0.000000 3.901777 5.828728 1.492556 3.048106 2.467341 3.869647 2.494629 0.000000 3.641506 2.478182 4.432328 2.340517 3.756371 1.427268 5.762524 4.854816 0.000000 1.253555 2.508417 3.557891 1.410009 2.537007 2.333501 4.888188 3.703103 2.420425 0.000000 2.543907 1.254039 4.685595 2.381035 3.809789 2.349826 6.081790 4.832412 1.474757 1.573962 0.000000 4.863438 4.869578 3.342681 2.549771 3.157790 1.404840 4.279131 4.304068 2.466641 3.699684 3.688611 0.000000 6.132827 7.846130 2.536041 4.289453 3.165811 4.577563 1.541315 3.831514 6.004800 5.612417 6.608722 4.041558 0.000000 5.246844 6.724665 2.524464 4.209167 3.801312 4.647866 3.179344 1.538969 5.570692 4.914265 5.763294 4.781347 4.313092 0.000000 5.012295 3.210907 5.538016 3.670843 5.009386 2.467603 6.800939 5.994436 1.408588 3.814977 2.623086 2.878139 6.840994 6.478405 0.000000 5.942534 5.252506 4.701088 3.783776 4.562940 2.412878 5.594951 5.549692 2.796232 4.708734 4.249002 1.418995 5.198081 5.807823 2.453755 0.000000 6.016559 4.594273 5.641599 4.227386 5.329145 2.817617 6.722642 6.285999 2.425953 4.768017 3.854225 2.482091 6.490676 6.577889 1.414096 1.419092 0.000000 3.746577 5.539838 2.104814 2.106981 1.105102 2.855025 2.540816 3.401141 4.117323 3.252036 4.368820 3.120040 2.720358 4.612423 5.242656 4.487108 5.385110 0.000000 2.477658 5.049681 2.175488 2.065493 1.114705 3.419138 2.939370 2.694698 4.378160 2.548232 4.058514 4.207713 3.882183 4.205356 5.728808 5.587877 6.230779 1.799882 0.000000 5.898563 7.924049 2.100351 4.538431 3.374643 5.127242 1.103855 2.540294 6.446203 5.621601 6.775994 4.936757 2.161019 2.722714 7.430370 6.164681 7.302165 3.610367 3.788549 0.000000 5.146181 7.553008 2.166001 4.104223 2.661046 5.008087 1.118936 2.947490 6.319693 5.074361 6.435474 5.077049 2.189788 3.882957 7.468365 6.447528 7.516318 2.673930 2.728816 1.778065 0.000000 3.099215 4.841695 2.107076 2.579877 2.520449 3.438587 3.407217 1.104830 4.162313 2.896681 3.941153 4.177212 4.630997 2.162855 5.349705 5.349680 5.853413 3.595680 2.654495 3.611952 3.795611 0.000000 4.059630 6.412864 2.161384 3.726681 2.909967 4.767877 2.693876 1.117698 5.726151 4.190105 5.500573 5.284774 4.207729 2.192602 6.949449 6.585313 7.318460 3.797131 2.729625 2.654003 2.738182 1.780136 0.000000 5.239410 5.756668 2.835455 2.864227 2.931280 2.179906 3.463519 4.011172 3.460764 4.208153 4.527645 1.091808 3.020425 4.435589 3.969423 2.195755 3.473494 2.725367 4.042887 4.108562 4.327170 4.169325 4.937194 0.000000 5.858934 7.483852 2.858544 3.990964 2.946486 4.249215 2.214271 4.309874 5.647161 5.302676 6.255459 3.753062 1.105636 5.038249 6.478576 4.907545 6.157989 2.158179 3.668592 3.103457 2.581521 4.926769 4.700345 2.816361 0.000000 6.518548 7.865778 2.793423 4.446002 3.604986 4.418282 2.184471 4.005266 5.814090 5.828971 6.616160 3.613804 1.104359 4.167386 6.470563 4.589244 5.944262 3.268867 4.500642 2.502051 3.107671 4.756680 4.605124 2.535990 1.791521 0.000000 7.062351 8.917156 3.480736 5.345218 4.131109 5.676801 2.184181 4.633949 7.103876 6.633346 7.686380 5.101247 1.105556 5.008616 7.925154 6.192236 7.521224 3.634901 4.698660 2.492663 2.504960 5.532213 4.834092 4.052869 1.779720 1.791602 0.000000 6.100484 7.732766 2.845776 4.944163 4.278172 5.370721 2.952738 2.209149 6.430527 5.791799 6.715312 5.295542 3.997410 1.105223 7.304551 6.325772 7.253170 4.917560 4.694044 2.159790 3.664998 3.102502 2.572727 4.742607 4.897502 3.852925 4.486618 0.000000 5.456031 6.445158 2.767407 4.096269 3.971558 4.189887 3.588764 2.180861 5.045777 4.885294 5.464415 4.155412 4.415092 1.103777 5.769691 5.000750 5.744873 4.711460 4.597975 3.259734 4.477644 2.511552 3.108272 3.904608 5.078209 4.017705 5.211388 1.787885 0.000000 5.517178 6.949132 3.472600 4.883821 4.603391 5.381241 4.156591 2.182093 6.117937 5.334476 6.135028 5.666318 5.381463 1.105492 7.021839 6.627200 7.247679 5.516048 4.833552 3.641276 4.714512 2.488007 2.519764 5.438537 6.100536 5.267225 6.032842 1.782407 1.794566 0.000000 5.460869 3.069768 6.505218 4.512665 5.921631 3.456968 7.817746 6.837071 2.172662 4.367874 2.924985 3.972985 7.917249 7.311330 1.095015 3.456790 2.195792 6.203462 6.537529 8.436424 8.448933 6.086848 7.758071 5.064200 7.541939 7.560468 9.005358 8.198240 6.606383 7.748177 0.000000 6.948848 6.344259 5.236086 4.701498 5.273370 3.406060 5.911444 6.162318 3.892211 5.733924 5.343316 2.171230 5.279185 6.253868 3.440768 1.096039 2.175408 5.074835 6.350031 6.402935 6.828094 6.112902 7.202522 2.517017 5.041727 4.520524 6.165188 6.620628 5.397188 7.125727 4.358413 0.000000 7.055120 5.366424 6.671011 5.321262 6.410688 3.911863 7.704111 7.299360 3.424036 5.814934 4.783438 3.464609 7.377600 7.475896 2.180952 2.180107 1.094467 6.426642 7.323158 8.241888 8.534215 6.875108 8.352949 4.367292 7.051942 6.748443 8.369587 8.123446 6.573273 8.119199 2.539158 2.496719 0.000000 C13H16N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:13,14,7,8,17,16,15,12,5,9,6,11,10,3,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33O1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s6;s1s4;s2s9s10;s6;s7;s8;s9;s12;s15s16;s5;s5;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6275809 0.3529441 0.2716395 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= 9045 NPrTT= 46158 LenC2= 8323 LenP2D= 27478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.567728664933 -763.655338551585 -0.087609886653 -763.758320383671 -0.102981832086 -763.154003072915 0.604317310756 -763.892591278164 -0.738588205249 -763.930409379911 -0.037818101747 -763.932531791706 -0.002122411795 -763.933024082681 -0.000492290976 -763.933081459840 -0.000057377159 -763.933085425683 -0.000003965843 -763.932959768119 0.000125657564 -763.932959937768 -0.000000169648 -763.932959965621 -0.000000027853 -763.932960152643 -0.000000187022 -763.932960192778 -0.000000040135 -763.932960193857 -0.000000001080 -763.932960193883 -0.000000000025 -763.932960193947 -0.000000000064 -763.932960193932 0.000000000015 -763.932960194 19 7.601986813714e+02 -4.176965004938e+03 1.454019200410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389097. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 5.43D+02 1.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.40D+02 2.29D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 5.18D-01 7.21D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 4.04D-04 1.71D-03. 62 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 6.93D-08 2.07D-05. 9 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 8.95D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.90D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.585 -0.460 193.285 -15.079 6.310 104.565 339.547 20.749 432.755 -42.834 23.245 164.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2181.500S 2018-03-13T20:01:54.000+01:00 -18.77798 -18.76864 -14.06172 -14.00537 -10.01862 -10.00441 -9.97490 -9.97462 -9.93518 -9.93497 -9.93420 -9.93028 -9.92816 -9.92683 -9.92457 -9.89969 -9.88909 -0.98423 -0.96183 -0.90911 -0.85034 -0.79385 -0.73172 -0.70313 -0.69873 -0.67667 -0.64928 -0.61379 -0.57458 -0.57280 -0.54646 -0.52601 -0.52145 -0.47632 -0.46717 -0.45315 -0.43486 -0.42566 -0.41809 -0.41302 -0.40608 -0.39906 -0.39453 -0.38629 -0.37603 -0.36932 -0.35440 -0.34862 -0.34676 -0.34175 -0.33933 -0.33012 -0.32720 -0.32289 -0.31194 -0.30077 -0.28482 -0.25532 -0.25193 -0.21271 -0.20720 -0.18106 -0.13498 -0.05883 -0.03570 0.02192 0.06031 0.06990 0.07489 0.08406 0.09287 0.09857 0.10449 0.10921 0.11246 0.11377 0.12030 0.13117 0.13658 0.14180 0.14339 0.15508 0.15800 0.16400 0.17145 0.17331 0.17845 0.18526 0.18638 0.18961 0.20074 0.20808 0.21871 0.22059 0.23592 0.24218 0.25031 0.25468 0.26347 0.27123 0.28067 0.28713 0.29251 0.29631 0.30613 0.30922 0.32004 0.32301 0.33716 0.34036 0.34788 0.35376 0.36197 0.36682 0.36797 0.37876 0.38703 0.39392 0.39800 0.41097 0.41344 0.42573 0.43041 0.43471 0.44182 0.45223 0.46046 0.47245 0.49154 0.49716 0.50613 0.53632 0.54063 0.56212 0.58627 0.59796 0.60469 0.61020 0.64428 0.65539 0.67035 0.69280 0.72732 0.73621 0.77205 0.79067 0.79952 0.81841 0.83022 0.85558 0.86360 0.87605 0.89540 0.90957 0.91640 0.92422 0.95751 0.96406 0.97371 0.98956 1.00277 1.03488 1.04105 1.06128 1.06299 1.07858 1.09439 1.10574 1.11347 1.11714 1.13929 1.15187 1.16565 1.21583 1.22088 1.22217 1.27059 1.32659 1.32759 1.38831 1.45466 1.49886 1.54901 1.67447 1.71565 22.25711 22.47056 22.47822 22.50823 22.54533 22.56298 22.56764 22.58203 22.62706 22.64128 22.66359 22.68512 22.76940 31.52102 31.52845 41.52559 41.54681 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 O O N N 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 -0.176200 -0.140503 -0.105407 -0.226190 -0.395072 0.313362 -0.315511 -0.314374 0.173042 0.043718 -0.052502 -0.300153 -0.680646 -0.675413 -0.336027 -0.199481 -0.249214 0.231165 0.248447 0.213613 0.194580 0.230393 0.197123 0.277676 0.209893 0.222635 0.220066 0.205155 0.230187 0.216674 0.269806 0.231389 0.237770 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 O O N N C C C C C C C C C C C C C -0.176200 -0.140503 -0.105407 -0.226190 0.084540 0.313362 0.092682 0.113142 0.173042 0.043718 -0.052502 -0.022477 -0.028052 -0.023397 -0.066221 0.031908 -0.011444 0.00000 1.54595933e+00 2.20221647e+00 -2.44065936e-02 1.89584612e+02 -4.59818140e-01 1.93284844e+02 -1.50788619e+01 6.31019788e+00 1.04564592e+02 -11.5943 -9.4071 -0.0005 0.0006 0.0007 2.4337 26.0238 40.7564 49.6110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7040 40.7412 49.5520 75.2333 82.4130 105.7364 136.2800 170.8557 184.6446 197.5457 228.6460 256.7435 285.2257 301.8732 316.0068 335.5230 359.6665 397.8045 435.1903 465.3297 470.4547 477.6775 540.4990 548.4999 617.8517 683.3936 701.5744 717.8356 741.0048 761.9942 792.3217 795.2942 810.4027 842.0622 877.9809 903.6128 932.1650 959.8100 987.9559 989.9939 1015.0078 1021.1029 1054.0540 1060.6164 1073.9045 1085.4605 1091.1131 1118.5341 1153.6153 1169.9613 1194.8108 1201.3469 1208.4923 1283.1116 1285.6466 1291.5392 1318.9882 1327.4598 1365.4910 1372.6213 1386.1262 1388.9063 1393.6653 1406.2509 1458.1561 1464.1055 1465.5673 1467.9345 1469.5716 1476.3801 1481.1918 1485.0597 1490.6757 1597.0412 1618.6692 1650.1744 1659.5829 2868.6265 2884.3400 2919.2271 2982.7248 2985.4357 3037.2057 3041.2065 3048.2191 3076.7580 3079.4488 3087.8048 3093.3246 3137.3064 3150.5986 3169.6896 3190.2722 3.8394 3.6820 3.3002 2.0299 2.9083 6.2411 4.1395 4.3902 2.0594 1.6319 1.5164 3.4311 2.1307 5.1238 3.0162 3.0860 3.8000 3.9429 2.7892 4.2426 6.6598 3.3788 7.4782 4.1304 6.1103 6.2657 5.4613 4.0793 2.7151 1.5167 1.1587 1.2452 4.0386 4.2134 1.4576 2.5508 3.6707 1.4080 2.1500 1.4143 2.1142 4.4636 2.1518 2.7730 1.8680 2.2584 2.0639 1.8666 1.9505 1.3201 2.0782 2.3243 2.9710 1.1632 1.4126 1.2496 3.4750 1.5087 1.3242 1.3375 1.2541 1.2343 2.0189 2.1963 1.9666 2.7042 1.0533 1.2582 1.0817 1.0687 1.0714 1.0635 1.0749 7.5036 8.2836 11.5938 11.4790 1.0727 1.0713 1.0685 1.0356 1.0358 1.0900 1.0894 1.0886 1.0977 1.0976 1.1004 1.1005 1.0868 1.0911 1.0983 1.0953 0.0015 0.0036 0.0048 0.0068 0.0116 0.0411 0.0453 0.0755 0.0414 0.0375 0.0467 0.1333 0.1021 0.2751 0.1775 0.2047 0.2896 0.3676 0.3112 0.5413 0.8685 0.4542 1.2872 0.7321 1.3743 1.7241 1.5838 1.2385 0.8784 0.5189 0.4286 0.4640 1.5627 1.7602 0.6620 1.2271 1.8792 0.7642 1.2364 0.8167 1.2833 2.7420 1.4085 1.8379 1.2693 1.5677 1.4477 1.3759 1.5294 1.0647 1.7480 1.9764 2.5565 1.1283 1.3757 1.2281 3.5619 1.5664 1.4548 1.4847 1.4197 1.4028 2.3104 2.5590 2.4637 3.4153 1.3329 1.5974 1.3764 1.3724 1.3850 1.3820 1.4073 11.2759 12.7875 18.6010 18.6274 5.2008 5.2511 5.3649 5.4286 5.4392 5.9239 5.9363 5.9594 6.1224 6.1325 6.1815 6.2042 6.3025 6.3814 6.5014 6.5678 1.5400 0.3087 1.5800 0.3582 2.0935 0.0233 0.7061 0.1531 1.9049 0.9151 0.6105 2.6990 1.7957 2.1805 2.6459 1.7665 0.3147 1.1175 2.5332 20.1872 6.2398 3.2927 3.1391 6.0941 6.5232 3.7927 7.3954 4.4875 9.0670 78.2280 7.4828 5.9530 7.8664 7.8065 0.7999 7.8017 10.5075 2.4426 11.5841 1.6857 7.1938 18.2740 30.2126 60.9190 16.6331 5.1929 19.8283 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