Gaussian 09 GINC-KIMIK2027 CBGUSER 000196383 EM64L-G09RevD.01 31-Oct-2017 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 258.12349999999986 0 1 AuxInfo=1/0/N:18,19,14,16,17,12,10,11,13,15,9,8,7,3,6,1,2,4,5/CRV:3.3,4.3,5.3,10.3,12.2,14.1,15.1,19.1/rA:36OOO1OO1O1NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s7s10;s2s11;s3s12;s4s5s13;s8s9;s6s7;s16;s17;s10;s11;s12;s13;s7;s14;s1;s2;s18;s18;s18;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21227.inp" -scrdir="/scratch/" chk=000196383.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196383 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 17 18 18 18 19 19 19 11 26 13 27 14 15 36 15 17 12 17 24 10 16 16 34 35 11 12 20 13 21 14 22 15 23 25 18 19 28 29 30 31 32 33 1.4257 1.0031 1.415 0.9912 1.2085 1.3854 0.9917 1.2057 1.2235 1.4722 1.4025 1.0304 1.4597 1.3105 1.4144 1.0092 1.0187 1.5599 1.555 1.1324 1.5572 1.1179 1.5384 1.136 1.5301 1.1227 1.1004 1.4943 1.4986 1.1169 1.0976 1.0981 1.1034 1.0983 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 15 12 12 17 10 16 16 34 8 8 8 11 11 12 1 1 1 10 10 13 7 7 7 10 10 14 2 2 2 11 11 15 3 3 12 4 4 5 8 8 9 6 6 7 16 16 16 28 28 29 17 17 17 31 31 32 1 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 27 36 17 24 24 16 34 35 35 11 12 20 12 20 20 10 13 21 13 21 21 10 14 22 14 22 22 11 15 23 15 23 23 12 25 25 5 13 13 9 18 18 7 19 19 28 29 30 29 30 30 31 32 33 32 33 33 110.2741 110.8484 112.8555 119.7608 114.8703 121.779 126.9798 117.0119 116.2907 112.8838 105.0327 116.4731 110.1242 112.2679 106.6923 105.9128 112.4916 108.5341 103.2919 112.7907 109.9448 109.3356 114.1454 108.7861 108.4816 110.8575 108.1798 106.0514 110.7468 110.1096 103.7178 112.7741 109.4298 109.6738 120.9746 123.1321 115.8756 120.0 108.9081 130.8515 115.0696 128.9392 115.9202 120.3993 124.1618 115.3774 110.3944 114.4123 112.0824 104.9994 107.3843 107.0978 110.0009 113.121 111.7075 107.1079 106.8132 107.7889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 36 36 17 17 17 24 24 24 12 12 24 24 16 16 16 10 10 34 34 35 35 8 8 8 12 12 12 20 20 20 8 8 8 11 11 11 20 20 20 1 1 1 10 10 10 21 21 21 7 7 10 10 22 22 2 2 11 11 23 23 8 8 8 9 9 9 6 6 6 7 7 7 1 1 1 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 13 13 13 15 15 12 12 12 12 12 12 17 17 17 17 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 10 13 21 11 15 23 5 13 10 14 22 10 14 22 6 19 6 19 11 12 20 9 18 8 18 8 18 1 13 21 1 13 21 1 13 21 7 14 22 7 14 22 7 14 22 2 15 23 2 15 23 2 15 23 3 25 3 25 3 25 4 5 4 5 4 5 28 29 30 28 29 30 31 32 33 31 32 33 -72.7543 52.7668 168.7448 80.466 -44.9499 -162.2353 7.6794 -177.3608 111.0638 -124.5603 -9.6225 -47.9602 76.4157 -168.6464 9.4163 -173.3198 166.9552 -15.7809 -178.1431 -53.2485 67.3277 179.8896 3.1115 155.9998 -26.7861 18.3802 -164.4057 76.5923 -46.5788 -168.8906 -50.9061 -174.0773 63.611 -166.5065 70.3223 -51.9894 -59.6985 177.0401 61.1557 61.4341 -61.8273 -177.7117 177.5053 54.244 -61.6405 169.6106 -66.4873 55.875 -65.0438 58.8583 -178.7794 57.6095 -178.4884 -56.1261 -163.4805 17.9986 -37.1833 144.2959 80.0135 -98.5074 -171.2302 2.9968 64.5168 -121.2561 -57.7084 116.5186 68.321 -173.5165 -51.3374 -108.4342 9.7283 131.9074 9.8821 129.6051 -108.5565 -167.2658 -47.5428 74.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10126 LenP2D= 32948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.22D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00213 0.00337 0.00372 0.00652 0.00751 0.00812 0.01006 0.01252 0.01358 0.01416 0.01695 0.01849 0.02039 0.02094 0.02489 0.03319 0.03736 0.04007 0.04639 0.04887 0.04927 0.05149 0.05495 0.06156 0.06506 0.06653 0.06951 0.07073 0.07268 0.07363 0.07559 0.07642 0.08182 0.08694 0.11287 0.12334 0.13720 0.14886 0.15256 0.15801 0.15941 0.15959 0.16019 0.16069 0.16142 0.16161 0.16469 0.16915 0.17107 0.18688 0.19831 0.20213 0.21226 0.21818 0.22233 0.24380 0.24635 0.25024 0.25160 0.25678 0.26647 0.27676 0.28367 0.28527 0.29980 0.30292 0.31256 0.31312 0.31840 0.31895 0.32458 0.32717 0.33307 0.33516 0.33665 0.33815 0.33874 0.33936 0.34104 0.35027 0.36421 0.37011 0.38799 0.42126 0.43045 0.43496 0.45024 0.45550 0.46319 0.47153 0.48380 0.49123 0.49590 0.55038 0.64704 0.66592 0.80247 0.87651 0.98435 1.33926 4.03606 RFO step: Lambda=-1.77716853D-07. 1 2 0.00054078 0.00000029 0.00000029 0.00000008 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 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 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 2.78750 1.91443 2.75466 1.88675 2.36552 2.90361 1.87388 2.50884 2.41211 2.76159 2.61236 1.94066 2.81494 2.54349 2.55642 1.92300 2.01119 2.96498 2.94338 2.09309 2.90224 2.07450 2.90192 2.09981 2.93937 2.09000 2.11434 2.85214 2.87239 2.09323 2.08305 2.08588 2.08343 2.08373 2.08701 1.83955 1.84001 1.81911 2.11893 1.99847 2.13708 2.20700 2.08954 2.00225 2.16896 1.81256 2.01539 1.91743 1.97853 1.85830 1.87563 1.97610 1.90767 1.86592 1.81044 1.92792 1.97823 2.00697 1.92801 1.82978 1.93357 1.91812 1.83698 1.91207 1.89318 1.95458 1.81477 1.95541 1.92794 2.17119 2.13184 1.97983 1.97923 1.85676 2.05160 2.06967 2.13748 2.07600 2.12603 2.13330 2.02384 1.91835 1.92336 1.94030 1.89972 1.89436 1.88687 1.90618 1.97236 1.90229 1.90759 1.87529 1.89768 -1.42619 0.58239 2.72992 2.64699 0.67676 -1.45546 -0.23690 2.04480 1.89597 -2.18303 -0.21233 -0.99635 1.20783 -3.10465 0.08892 -3.04614 2.96128 -0.17379 2.96108 -1.14497 0.97921 -2.97091 0.17956 3.13542 -0.01473 0.21022 -2.93993 1.55521 -0.51066 -2.63600 -0.64546 -2.71133 1.44653 -2.70403 1.51329 -0.61205 -0.96648 3.11539 1.09273 1.12175 -1.07957 -3.10222 -3.11295 0.96892 -1.05374 2.90693 -1.35554 0.72668 -1.26370 0.75701 2.83923 0.82770 2.84841 -1.35255 -2.65858 0.50996 -0.41393 2.75461 1.65851 -1.45614 -3.06350 -0.82358 1.18572 -2.85754 -0.91512 1.32480 1.30102 -2.88849 -0.79678 -1.83167 0.26200 2.35372 0.84410 2.97138 -1.19991 -2.30406 -0.17677 1.93513 0.00006 -0.00001 0.00000 0.00003 0.00000 -0.00020 0.00000 0.00014 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00010 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00007 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00002 0.00011 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00001 -0.00002 0.00006 0.00001 -0.00012 -0.00002 -0.00002 -0.00003 -0.00006 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00010 -0.00010 0.00013 -0.00001 0.00007 -0.00002 -0.00006 -0.00001 0.00015 -0.00001 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00011 -0.00015 0.00005 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0.00025 0.00034 0.00024 0.00033 0.00058 0.00053 0.00059 0.00077 0.00072 0.00078 -0.00144 -0.00129 -0.00144 -0.00175 -0.00161 -0.00175 0.00010 -0.00009 -0.00002 0.00005 0.00000 -0.00077 0.00001 0.00010 -0.00004 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00011 0.00001 0.00003 0.00002 0.00013 0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00004 0.00026 -0.00003 0.00004 -0.00001 -0.00005 -0.00004 -0.00003 -0.00010 -0.00004 -0.00008 0.00001 0.00007 0.00006 -0.00001 -0.00002 -0.00009 -0.00002 0.00014 -0.00002 0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00007 0.00006 0.00005 -0.00007 0.00001 0.00009 0.00000 -0.00009 -0.00004 0.00000 0.00004 0.00013 0.00008 -0.00018 0.00005 0.00002 -0.00007 -0.00001 0.00006 -0.00005 0.00002 0.00001 0.00007 0.00006 -0.00012 -0.00003 -0.00002 -0.00003 0.00008 -0.00003 0.00001 -0.00001 0.00005 0.00015 0.00010 -0.00041 -0.00051 -0.00036 0.00196 0.00189 -0.00035 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-0.00130 -0.00145 -0.00138 -0.00149 2.78779 1.91435 2.75462 1.88686 2.36553 2.90272 1.87387 2.50892 2.41203 2.76151 2.61241 1.94062 2.81492 2.54352 2.55645 1.92300 2.01109 2.96481 2.94351 2.09309 2.90221 2.07450 2.90189 2.09982 2.93964 2.09001 2.11434 2.85206 2.87236 2.09324 2.08306 2.08584 2.08342 2.08373 2.08703 1.83940 1.83983 1.81942 2.11889 1.99863 2.13697 2.20689 2.08956 2.00230 2.16867 1.81250 2.01524 1.91750 1.97862 1.85840 1.87561 1.97598 1.90755 1.86573 1.81065 1.92800 1.97838 2.00704 1.92802 1.82972 1.93359 1.91799 1.83708 1.91225 1.89298 1.95459 1.81481 1.95544 1.92785 2.17114 2.13182 1.97990 1.97940 1.85697 2.05131 2.06972 2.13748 2.07595 2.12602 2.13339 2.02376 1.91823 1.92340 1.94041 1.89979 1.89428 1.88684 1.90617 1.97228 1.90242 1.90769 1.87526 1.89755 -1.42601 0.58269 2.73022 2.64600 0.67572 -1.45626 -0.23619 2.04544 1.89590 -2.18302 -0.21223 -0.99649 1.20778 -3.10461 0.08898 -3.04589 2.96144 -0.17343 2.96075 -1.14533 0.97876 -2.97090 0.17981 3.13537 -0.01501 0.21120 -2.93918 1.55503 -0.51077 -2.63645 -0.64546 -2.71126 1.44625 -2.70411 1.51328 -0.61240 -0.96636 3.11543 1.09273 1.12176 -1.07964 -3.10235 -3.11280 0.96899 -1.05372 2.90702 -1.35558 0.72658 -1.26370 0.75690 2.83906 0.82801 2.84861 -1.35242 -2.65929 0.50930 -0.41453 2.75406 1.65781 -1.45679 -3.06287 -0.82276 1.18620 -2.85687 -0.91467 1.32545 1.30157 -2.88790 -0.79612 -1.83088 0.26284 2.35462 0.84284 2.97020 -1.20121 -2.30551 -0.17815 1.93363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000028 0.002446 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.819524e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 17 18 18 18 19 19 19 11 26 13 27 14 15 36 15 17 12 17 24 10 16 16 34 35 11 12 20 13 21 14 22 15 23 25 18 19 28 29 30 31 32 33 1.4751 1.0131 1.4577 0.9984 1.2518 1.5365 0.9916 1.3276 1.2764 1.4614 1.3824 1.027 1.4896 1.346 1.3528 1.0176 1.0643 1.569 1.5576 1.1076 1.5358 1.0978 1.5356 1.1112 1.5554 1.106 1.1189 1.5093 1.52 1.1077 1.1023 1.1038 1.1025 1.1027 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 11 13 15 12 12 17 10 16 16 34 8 8 8 11 11 12 1 1 1 10 10 13 7 7 7 10 10 14 2 2 2 11 11 15 3 3 12 4 4 5 8 8 9 6 6 7 16 16 16 28 28 29 17 17 17 31 31 32 1 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 27 36 17 24 24 16 34 35 35 11 12 20 12 20 20 10 13 21 13 21 21 10 14 22 14 22 22 11 15 23 15 23 23 12 25 25 5 13 13 9 18 18 7 19 19 28 29 30 29 30 30 31 32 33 32 33 33 105.3985 105.425 104.2275 121.4058 114.5039 122.4454 126.4516 119.7216 114.7205 124.2723 103.8519 115.4731 109.8606 113.3616 106.473 107.466 113.2221 109.3014 106.9095 103.7307 110.4618 113.3441 114.9911 110.4667 104.8385 110.7856 109.9003 105.2511 109.5534 108.471 111.9891 103.9786 112.0366 110.4628 124.3998 122.1455 113.4361 113.4018 106.3847 117.5479 118.5835 122.4686 118.946 121.8123 122.2293 115.9573 109.9133 110.2002 111.1712 108.8462 108.5387 108.1095 109.2158 113.0076 108.9929 109.297 107.4461 108.7288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 26 26 26 27 27 27 36 36 17 17 17 24 24 24 12 12 24 24 16 16 16 10 10 34 34 35 35 8 8 8 12 12 12 20 20 20 8 8 8 11 11 11 20 20 20 1 1 1 10 10 10 21 21 21 7 7 10 10 22 22 2 2 11 11 23 23 8 8 8 9 9 9 6 6 6 7 7 1 1 1 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 11 11 11 13 13 13 15 15 12 12 12 12 12 12 17 17 17 17 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 10 13 21 11 15 23 5 13 10 14 22 10 14 22 6 19 6 19 11 12 20 9 18 8 18 8 18 1 13 21 1 13 21 1 13 21 7 14 22 7 14 22 7 14 22 2 15 23 2 15 23 2 15 23 3 25 3 25 3 25 4 5 4 5 4 5 28 29 30 28 29 30 31 32 33 31 32 -81.7147 33.3684 156.4131 151.6615 38.7752 -83.3917 -13.5736 117.1584 108.631 -125.0786 -12.1654 -57.0869 69.2035 -177.8833 5.0949 -174.5309 169.6686 -9.9573 169.6574 -65.6021 56.1044 -170.2206 10.2877 179.6461 -0.8441 12.0448 -168.4454 89.1068 -29.2588 -151.0314 -36.982 -155.3476 82.8798 -154.9295 86.7049 -35.0677 -55.375 178.4986 62.6091 64.2718 -61.8546 -177.7441 -178.3588 55.5148 -60.3747 166.5549 -77.667 41.6356 -72.4046 43.3735 162.6761 47.4238 163.2019 -77.4955 -152.3253 29.2185 -23.7162 157.8275 95.0255 -83.4307 -175.5256 -47.1876 67.9369 -163.7251 -52.4327 75.9052 74.5428 -165.4985 -45.652 -104.947 15.0116 134.8581 48.3631 170.2478 -68.7497 -132.0127 -10.128 -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 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 0 258.12349999999986 AuxInfo=1/0/N:18,19,14,16,17,12,10,11,13,15,9,8,7,3,6,1,2,4,5/CRV:3.3,4.3,5.3,10.3,12.2,14.1,15.1,19.1/rA:36OOO1OO1O1NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s7s10;s2s11;s3s12;s4s5s13;s8s9;s6s7;s16;s17;s10;s11;s12;s13;s7;s14;s1;s2;s18;s18;s18;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661316 0.000000 4.091377 4.532018 0.000000 2.712217 3.606101 6.189743 0.000000 4.155106 2.836595 6.334930 2.245743 0.000000 4.824166 6.867169 4.864382 5.995583 6.559720 0.000000 2.726052 5.371910 3.567270 4.604592 5.590004 2.280458 0.000000 3.005228 3.344987 4.272503 3.005543 2.801813 3.872777 3.102404 0.000000 4.987091 5.049233 6.364670 3.931784 3.211087 4.478696 4.708548 2.299705 0.000000 2.483498 3.050105 2.855127 3.648540 3.726606 3.854016 2.541288 1.459686 3.709575 0.000000 1.425746 2.447026 3.295780 2.970772 3.575933 4.972928 3.096323 2.396925 4.626726 1.559931 0.000000 2.945534 4.505609 2.395969 4.738218 5.172460 2.767929 1.472177 2.563659 4.466664 1.554995 2.586458 0.000000 2.422588 1.414974 4.544836 2.373636 2.491651 6.172525 4.495515 2.779656 4.609626 2.596157 1.557165 3.977049 0.000000 3.506748 4.873573 1.208476 5.764189 6.227317 3.863315 2.447986 3.886774 5.930936 2.547176 3.073728 1.538390 4.541494 0.000000 3.011612 2.414957 5.628793 1.385363 1.205723 6.101141 4.786772 2.472897 3.602256 3.089177 2.571084 4.484553 1.530075 5.442628 0.000000 4.216580 4.390324 4.985878 3.950057 3.404170 3.598925 3.653920 1.310455 1.414422 2.479771 3.681620 3.152777 4.013120 4.576973 3.461790 0.000000 3.900516 6.477665 4.689806 5.282099 6.222660 1.223490 1.402486 3.673456 4.625211 3.549973 4.334879 2.486772 5.592963 3.565242 5.582011 3.774618 0.000000 5.201934 5.391898 4.915082 5.393102 4.811705 3.130909 3.903720 2.532092 2.465991 3.128281 4.610166 3.243691 5.199507 4.531043 4.879149 1.494258 3.766149 0.000000 4.383303 7.437802 5.950394 5.581325 6.906476 2.408693 2.452393 4.697197 5.389086 4.731483 5.196056 3.821943 6.360429 4.775235 6.208991 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2.829984 6.443326 2.396643 0.000000 4.938029 6.607019 5.068533 4.773793 5.913088 0.000000 2.760924 5.275872 3.609648 3.557020 5.185423 2.323923 0.000000 3.186607 2.952939 4.342920 2.447969 2.484414 3.798866 3.076758 0.000000 5.342293 4.356492 6.447956 3.589988 2.545406 4.511725 4.835419 2.320338 0.000000 2.542191 2.947099 2.872023 3.187960 3.672951 3.855438 2.546550 1.489601 3.733133 0.000000 1.475080 2.445839 3.207570 2.883161 3.664478 5.028038 3.161744 2.408271 4.660952 1.568998 0.000000 2.906646 4.480188 2.469239 3.936000 4.962438 2.823353 1.461372 2.576952 4.546271 1.557571 2.612642 0.000000 2.456047 1.457701 4.593967 2.475617 2.468219 5.838449 4.276806 2.407798 4.163351 2.442203 1.535802 3.828372 0.000000 3.340549 5.067993 1.251779 5.126952 6.176569 3.957731 2.462347 3.905737 5.980594 2.545937 3.099814 1.535631 4.561156 0.000000 3.012378 2.445614 5.287625 1.536524 1.327620 5.056732 3.985082 1.601898 2.829107 2.544255 2.435611 3.787875 1.555446 4.954076 0.000000 4.486052 3.860189 5.134316 3.378891 2.895674 3.637464 3.764768 1.345960 1.352800 2.532384 3.720150 3.263200 3.617991 4.663431 2.569050 0.000000 3.970373 6.250181 4.769992 4.040738 5.622800 1.276432 1.382400 3.618565 4.769139 3.537473 4.371886 2.480338 5.265290 3.578311 4.607505 3.882897 0.000000 5.337471 4.873856 4.970971 4.704973 4.379413 3.232703 3.971936 2.504127 2.466653 3.050219 4.543549 3.260340 4.793321 4.497330 3.983782 1.509286 3.907070 0.000000 4.499526 7.208590 6.013922 4.313217 6.239851 2.451350 2.461885 4.667599 5.606885 4.751758 5.267302 3.835220 6.035297 4.801440 5.291552 4.979193 1.520002 5.214438 0.000000 3.413038 2.813745 2.611226 4.144061 4.118635 4.504433 3.457683 2.137003 4.059611 1.107616 2.161978 2.165279 2.867677 2.718243 3.200151 2.846884 4.403289 3.061141 5.728793 0.000000 2.079175 2.659773 2.719170 3.947519 4.552280 5.748097 3.811979 3.329516 5.569993 2.207062 1.097779 3.056917 2.213581 3.006058 3.422452 4.561891 5.121585 5.197733 6.073578 2.352938 0.000000 3.980037 5.077722 2.972705 4.596643 5.353082 2.283169 2.049884 2.871482 4.384280 2.199763 3.566089 1.111173 4.607142 2.119098 4.339714 3.082159 2.480069 2.592794 3.990109 2.502291 4.002454 0.000000 2.607916 2.134333 5.323313 2.650902 2.898081 6.630715 4.906665 3.387241 4.984608 3.428487 2.203740 4.671449 1.105978 5.295729 2.201232 4.593200 5.910960 5.840985 6.468909 3.911441 2.703940 5.544600 0.000000 2.037310 5.168728 3.834966 3.209057 5.142317 3.251088 1.026954 3.369302 5.270673 2.812716 2.878797 2.105977 3.993298 2.804539 3.878145 4.301471 2.118714 4.770590 2.653065 3.809424 3.525919 2.958046 4.416011 0.000000 3.838887 6.102700 2.075861 5.713269 7.042582 3.994213 2.585184 4.765912 6.770221 3.515814 3.962249 2.230857 5.460383 1.118860 5.783808 5.477551 3.530117 5.235402 4.569154 3.813736 3.889319 2.667859 6.097598 2.879921 0.000000 1.013072 3.828456 4.658890 1.755417 3.733621 4.876887 2.930519 3.012595 4.898610 2.865241 1.998944 3.337351 2.400110 4.099448 2.523738 4.252987 3.885567 5.297121 4.206855 3.851432 2.862684 4.302506 2.427766 2.205808 4.573666 0.000000 4.406581 0.998426 5.672061 3.837933 2.287506 6.914481 5.814679 3.124988 3.977024 3.541940 3.236996 5.097197 1.973817 5.865356 2.408285 3.789732 6.637432 4.925537 7.543880 3.448535 3.614661 5.584049 2.513803 5.751240 6.898870 4.313616 0.000000 5.328996 5.597566 4.959437 4.824826 4.999484 2.215750 3.433706 2.924258 3.095191 3.294876 4.798096 2.991209 5.279164 4.251834 4.436830 2.154938 3.089289 1.107690 4.399500 3.525234 5.481871 2.149783 6.274998 4.347525 4.783900 5.289644 5.742830 0.000000 6.377778 5.551867 5.969601 5.486899 4.827710 3.966943 5.016818 3.385170 2.565368 4.092632 5.543553 4.356273 5.618684 5.553520 4.703259 2.154523 4.793853 1.102305 6.010226 4.001666 6.193499 3.623655 6.655073 5.823968 6.274672 6.272033 5.445986 1.797470 0.000000 5.312819 4.621466 4.253881 5.161039 4.787984 3.733759 4.122160 2.763038 3.278264 2.820135 4.340018 3.060816 4.744330 4.003596 4.281108 2.167867 4.334136 1.103798 5.768582 2.467928 4.780797 2.387206 5.840245 4.910568 4.838333 5.469218 4.815646 1.795224 1.786013 0.000000 5.494196 8.222575 6.606204 5.407692 7.269945 2.707032 3.248192 5.609790 6.414613 5.635757 6.249220 4.542201 7.090835 5.359216 6.347426 5.786294 2.151516 5.801264 1.102501 6.541313 6.992998 4.524518 7.552055 3.548168 4.952357 5.273205 8.568929 4.858142 6.520190 6.349400 0.000000 4.056171 7.187113 5.973918 4.220934 6.399089 3.358877 2.573858 4.967099 6.189365 4.892054 5.083868 4.035160 5.904370 4.800143 5.359963 5.532126 2.199193 5.927463 1.102663 5.921276 5.827355 4.453705 6.178852 2.337936 4.494097 3.786394 7.595661 5.209603 6.807672 6.383067 1.798572 0.000000 4.833089 7.220795 6.723554 4.004776 5.829745 2.827271 3.119806 4.610584 5.155810 5.028587 5.539149 4.392772 6.039619 5.562160 5.064883 4.787059 2.150060 5.196041 1.104397 6.033910 6.466318 4.508279 6.435432 3.269094 5.485197 4.324139 7.415663 4.463874 5.874034 5.918698 1.779127 1.793763 0.000000 6.314417 5.231457 7.152665 4.550439 3.437674 4.830709 5.550324 3.243955 1.017607 4.574051 5.620487 5.250677 5.154747 6.677650 3.842658 2.056844 5.302515 2.624475 6.129528 4.793699 6.494852 4.905054 5.985010 6.085577 7.436116 5.879923 4.793144 3.236917 2.288656 3.517348 6.823787 6.830048 5.626639 0.000000 5.146996 3.944611 6.762336 3.112731 1.635143 5.211035 5.162673 2.461533 1.064278 3.927833 4.508657 4.952772 3.701856 6.351760 2.300990 2.041309 5.242201 3.401965 5.929912 4.325929 5.447620 5.009186 4.363595 5.403227 7.171028 4.592942 3.424351 4.026138 3.591521 4.084837 6.835731 6.363237 5.413568 1.840642 0.000000 3.513633 4.240429 6.698699 0.991617 2.335872 5.483022 4.468200 3.187946 3.781511 4.109448 3.764405 4.903234 3.063371 6.118103 2.023154 3.910503 4.794476 5.321596 4.874255 5.005306 4.794948 5.503376 3.019539 4.107263 6.693004 2.564430 4.116527 5.486724 5.975546 5.875215 5.944491 4.784770 4.375451 4.675145 3.104958 0.000000 0.4553663 0.3494011 0.2925118 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10200 LenP2D= 33413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.05D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1005.16790644762 -1005.30799621111 -0.140089763492 -1005.43727470429 -0.129278493180 -1004.55736400669 0.879910697601 -1005.54144144907 -0.984077442379 -1005.61334905058 -0.071907601512 -1005.62425445921 -0.010905408628 -1005.62466352127 -0.000409062063 -1005.62471312394 -0.000049602668 -1005.62472149966 -0.000008375715 -1005.62479806864 -0.000076568982 -1005.62479829280 -0.000000224165 -1005.62479834026 -0.000000047455 -1005.62479858128 -0.000000241022 -1005.62479860407 -0.000000022786 -1005.62479860489 -0.000000000824 -1005.62479860514 -0.000000000248 -1005.62479860515 -0.000000000007 -1005.62479861 18 1.001961113313e+03 -5.638019555294e+03 1.989747655418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.92878874e-01 -1.83499234e+00 4.38676994e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021116394 -0.013101323 0.027001161 -0.015210768 0.011741190 -0.022824587 -0.035581538 0.051560058 -0.034879069 0.017826400 -0.003013188 0.028171552 -0.049682889 -0.030404653 -0.042880766 0.016249939 -0.027575539 -0.061665211 0.000600880 -0.011910960 -0.004494728 0.008263700 0.001173289 0.001189631 0.000651885 0.011963803 -0.006774608 -0.014712936 0.003991115 -0.012651742 -0.001068287 0.014843443 -0.005802858 0.013770822 0.000205680 0.000526980 -0.004007316 0.006132337 0.006549255 0.019184744 -0.046367915 0.019198511 0.035463506 0.024113480 0.027619040 -0.014280464 -0.013386449 0.016216706 -0.016885836 0.038431821 0.048613553 0.016888274 0.000580857 -0.008911511 0.010645020 -0.011832908 0.009905280 0.006072256 -0.002564525 0.008191264 -0.007247918 -0.008636333 -0.003895977 -0.001543898 0.006058580 0.017219934 0.009276928 -0.008440216 -0.005355577 0.000870231 0.001541464 -0.001929187 0.010567945 0.000797724 0.006757843 -0.006194257 0.005870556 -0.000959644 -0.001216890 -0.001600465 0.000802327 -0.005622968 -0.000114658 -0.000361891 -0.004926574 -0.004767702 -0.000210211 -0.001949933 0.004935632 -0.001236006 -0.001602892 0.001032032 -0.002144630 -0.000930517 0.004842944 0.001658129 -0.004323705 -0.000888930 0.001971512 0.004425804 -0.008942730 -0.008709316 -0.001728527 0.003803370 0.007128378 -0.003156617 -0.000070881 -0.003033537 0.061665211 0.017304012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.66364803626 -1005.66380686152 -0.000158825267 -1005.66418686305 -0.000380001524 -1005.66418030438 0.000006558670 -1005.66418850649 -0.000008202118 -1005.66418843811 0.000000068383 -1005.66418856114 -0.000000123025 -1005.66418856820 -0.000000007063 -1005.66418856866 -0.000000000459 -1005.66418856872 -0.000000000066 -1005.66418856870 0.000000000020 -1005.66418857 11 1.001178029808e+03 -5.708468320997e+03 2.025395137133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786210 -18.773914 -18.760800 -18.759192 -18.745920 -18.718421 -14.057997 -14.037979 -14.036378 -10.033748 -10.030626 -10.015763 -10.005565 -9.968779 -9.968667 -9.963447 -9.953768 -9.927018 -9.910375 -0.980081 -0.975645 -0.957947 -0.932455 -0.928302 -0.919210 -0.876627 -0.862539 -0.843315 -0.736981 -0.715587 -0.691994 -0.670712 -0.635009 -0.604167 -0.558148 -0.550688 -0.540881 -0.531906 -0.512049 -0.495399 -0.473480 -0.460556 -0.453740 -0.442634 -0.438717 -0.428972 -0.419901 -0.415768 -0.409792 -0.398712 -0.388152 -0.384852 -0.379723 -0.377561 -0.371820 -0.364399 -0.355864 -0.354595 -0.340665 -0.336163 -0.332594 -0.319962 -0.299788 -0.289558 -0.251736 -0.247618 -0.238862 -0.231623 -0.225888 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1.065537 1.067241 1.088864 1.096178 1.108752 1.120033 1.144646 1.149700 1.159328 1.178711 1.185439 1.222274 1.257884 1.268398 1.296398 1.323052 1.377084 1.403898 1.492485 1.562492 1.671250 1.700067 1.734568 1.767451 1.797116 1.812668 22.368844 22.389665 22.433464 22.472884 22.537217 22.582211 22.601514 22.613255 22.638177 22.644469 31.451139 31.491505 31.529992 41.504787 41.516908 41.539281 41.542466 41.557464 41.614260 29.116901 29.117730 29.117674 29.118045 29.117859 29.118071 22.044887 22.044753 22.044684 15.962456 15.958544 15.958910 15.955480 15.956775 15.957339 15.958266 15.956806 15.954138 15.955108 2.595839 2.183652 2.433243 2.454282 2.560631 2.127275 2.757793 2.103246 2.038699 1.764281 1.599799 1.546287 1.584439 1.696669 1.675354 1.468227 1.684185 1.664211 1.549712 1.398274 1.549124 1.517393 1.683733 1.427970 1.605625 1.594452 1.431546 1.357220 1.463897 1.284549 1.280036 1.982603 1.539281 1.351994 1.876571 1.584798 1.633182 1.801300 1.642128 2.077498 1.669839 1.711319 1.605580 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2.778787 2.814176 2.897377 2.727243 2.772543 2.959182 2.861091 2.797302 2.953285 2.830130 2.771222 2.927826 2.901223 2.798698 3.007846 2.971142 2.876606 2.649324 2.940668 2.955677 2.986157 2.958147 3.517311 3.535129 3.544305 4.182078 4.985305 5.072425 5.143660 5.087207 4.980392 5.107366 57.408426 57.405864 57.407869 57.407376 57.410565 57.400781 57.386894 57.388350 57.390706 57.374162 80.072304 80.074202 80.073166 105.846651 105.847455 105.846687 105.845504 105.845365 105.841040 1.001178029808D+03 PT14365.700S 2017-10-31T18:19:32.000+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 34 35 36 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.456283 -0.419735 -0.150974 -0.449286 -0.222611 -0.273335 -0.397969 -0.129264 -0.613445 -0.192043 -0.144057 -0.156317 -0.196651 -0.126868 0.177353 0.186489 0.269171 -0.812352 -0.803927 0.248736 0.272395 0.298278 0.279958 0.338166 0.200727 0.379861 0.358069 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78621 -18.77391 -18.76080 -18.75919 -18.74592 -18.71842 -14.05800 -14.03798 -14.03638 -10.03375 -10.03063 -10.01576 -10.00556 -9.96878 -9.96867 -9.96345 -9.95377 -9.92702 -9.91038 -0.98008 -0.97565 -0.95795 -0.93245 -0.92830 -0.91921 -0.87663 -0.86254 -0.84331 -0.73698 -0.71559 -0.69199 -0.67071 -0.63501 -0.60417 -0.55815 -0.55069 -0.54088 -0.53191 -0.51205 -0.49540 -0.47348 -0.46056 -0.45374 -0.44263 -0.43872 -0.42897 -0.41990 -0.41577 -0.40979 -0.39871 -0.38815 -0.38485 -0.37972 -0.37756 -0.37182 -0.36440 -0.35586 -0.35460 -0.34067 -0.33616 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85949 0.93768 0.92952 1.22340 1.17106 1.05205 0.47525 0.37764 0.32003 1.13235 0.85945 0.94434 0.92168 1.12183 1.16909 1.14854 0.34084 0.41293 0.39901 1.13257 0.85910 0.98240 0.85887 1.21843 1.17754 0.96159 0.35884 0.30583 0.32424 1.13236 0.85946 0.93932 0.90575 1.18160 1.18387 1.06836 0.45651 0.44333 0.34403 1.13243 0.85934 0.94744 0.89795 1.07960 1.12048 1.20491 0.35500 0.36430 0.45448 1.13249 0.85925 0.96673 0.87063 1.11870 1.18472 1.08143 0.41933 0.41642 0.26535 1.15919 0.83108 0.82789 0.71150 1.09427 1.03015 0.98561 0.35323 0.21550 0.16817 1.15929 0.83087 0.82553 0.74456 1.04397 0.97259 1.03043 0.31120 0.09902 0.16452 1.15914 0.83121 0.82753 0.77236 1.06479 0.98540 1.08448 0.34929 0.21599 0.34283 1.17436 0.81405 0.73051 0.61978 0.86676 0.76987 0.95396 0.01714 -0.02373 0.17666 1.17443 0.81398 0.73958 0.58648 0.83170 0.97231 0.74503 0.02256 0.27135 0.00550 1.17428 0.81399 0.72943 0.61346 0.86779 0.89793 0.86140 0.02768 0.03400 0.10237 1.17440 0.81399 0.74072 0.58655 0.83599 0.87906 0.84894 0.10589 0.05988 0.16134 1.17471 0.81387 0.80315 0.48989 0.90656 0.86859 0.67867 0.13358 0.07682 0.14896 1.17474 0.81381 0.76859 0.41406 0.76070 0.90447 0.72003 0.14414 0.10573 0.16594 1.17450 0.81423 0.78724 0.23039 0.81912 0.83260 0.85980 0.05550 0.00488 0.01965 1.17460 0.81418 0.79909 0.22545 0.75847 0.81079 0.89360 0.12744 0.08683 0.02549 1.17413 0.81428 0.72234 0.73696 0.93984 0.94219 0.87603 0.20233 0.22133 0.15770 1.17418 0.81433 0.72642 0.71431 0.93378 0.92947 0.87781 0.22606 0.21653 0.15735 0.50692 0.19570 0.51448 0.18211 0.50157 0.20803 0.51250 0.21421 0.47552 0.18476 0.50705 0.30065 0.45521 0.16868 0.47308 0.16681 0.49102 0.18014 0.50835 0.26725 0.50618 0.24124 0.50385 0.24274 0.50966 0.26623 0.50288 0.24202 0.49273 0.18985 0.43807 0.15766 0.47297 0.14522 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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.478431 -0.450055 -0.179415 -0.514585 -0.415931 -0.315054 -0.376595 -0.181969 -0.633004 -0.099352 -0.162941 -0.122323 -0.206783 -0.094795 0.027788 0.402096 0.284062 -0.787124 -0.770234 0.297375 0.303409 0.290403 0.273284 0.339725 0.192302 0.376108 0.360110 0.328843 0.224402 0.252581 0.253407 0.224106 0.255096 0.317420 0.404271 0.381808 0.00000 6.13152039e-01 -1.77852936e+00 -2.02894336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5585 -4.5206 -0.5157 4.8094 -120.8373 -120.5943 -101.0343 6.8124 7.4994 5.6261 -6.6820 -6.4390 13.1210 6.8124 7.4994 5.6261 -0.5145 -110.2158 11.8216 -22.1478 8.3908 34.1275 -17.3515 -47.5933 6.1083 -19.7333 -2676.1213 -1865.8198 -1081.7944 23.9892 111.0982 13.2865 87.5713 -3.7370 -28.1260 -776.7665 -602.6689 -470.3088 -28.6954 54.4724 10.4891 0 -1005.6641886 8.045E-9 4.472E-5 -4.9678935,-4.7872552,9.7551486,5.0648173,5.5756293,4.1828688 C01 [X(C10H17N3O6)] 0.613152 -1.7785294 -0.2028943 @ 0.000040792 0.000010422 0.000057277 0.000015918 0.000022688 -0.000008165 0.000005575 -0.000010173 -0.000001945 -0.000135182 0.000013988 -0.000168891 -0.000127700 -0.000065222 -0.000012018 -0.000013815 0.000019740 0.000045314 -0.000018575 0.000023596 0.000001768 0.000020987 0.000028045 0.000031084 0.000029519 -0.000009835 0.000019083 0.000043298 0.000081740 -0.000012819 -0.000072037 -0.000041162 -0.000077197 -0.000003505 -0.000022181 0.000008074 -0.000009616 0.000093970 0.000011961 0.000023028 0.000000417 0.000016448 0.000251246 -0.000049894 0.000156752 -0.000013038 -0.000013201 -0.000043804 0.000044279 -0.000032105 -0.000024779 -0.000024024 0.000000146 0.000022148 -0.000024167 0.000011413 -0.000010588 0.000002329 -0.000008801 -0.000002678 0.000014999 0.000005515 -0.000003328 0.000004996 -0.000014170 0.000001489 -0.000012751 -0.000005772 0.000001817 0.000007043 -0.000004890 -0.000000137 -0.000001147 -0.000002133 0.000003294 0.000001352 0.000008350 -0.000020452 -0.000014146 -0.000021974 -0.000004579 0.000001257 0.000005301 0.000008239 -0.000004824 0.000003597 -0.000002201 0.000021299 -0.000009593 0.000000852 -0.000006607 -0.000014394 0.000004318 -0.000016605 -0.000004669 0.000003578 -0.000001333 -0.000008690 0.000020216 -0.000007323 0.000000187 0.000005740 -0.000009007 0.000000532 -0.000030835 -0.000012517 0.000009211 0.000004965 258.12349999999986 AuxInfo=1/0/N:18,19,14,16,17,12,10,11,13,15,9,7,8,3,6,1,2,4,5/CRV:3.3,4.3,5.3,14.1,15.1,19.1/rA:36OOO1OO1O1NNNCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s7s10;s2s11;s3s12;s4s5s8s13;s8s9;s6s7;s16;s17;s10;s11;s12;s13;s7;s14;s1;s2;s18;s18;s18;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000196383 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.12349999999986 0 1 AuxInfo=1/0/N:18,19,14,16,17,12,10,11,13,15,9,7,8,3,6,1,2,4,5/CRV:3.3,4.3,5.3,14.1,15.1,19.1/rA:36OOO1OO1O1NNNCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s7s10;s2s11;s3s12;s4s5s8s13;s8s9;s6s7;s16;s17;s10;s11;s12;s13;s7;s14;s1;s2;s18;s18;s18;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17240.inp" -scrdir="/scratch/" chk=000196383-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196383 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000324 0.000089 0.067894 0.016405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.606190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.2309347382 224 524 224 73 73 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 36 36 36 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 0 258.12349999999986 AuxInfo=1/0/N:18,19,14,16,17,12,10,11,13,15,9,7,8,3,6,1,2,4,5/CRV:3.3,4.3,5.3,14.1,15.1,19.1/rA:36OOO1OO1O1NNNCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s7s10;s2s11;s3s12;s4s5s8s13;s8s9;s6s7;s16;s17;s10;s11;s12;s13;s7;s14;s1;s2;s18;s18;s18;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721719 0.000000 3.789264 4.794525 0.000000 2.643325 3.762244 5.723813 0.000000 4.299969 2.829984 6.443326 2.396643 0.000000 4.938029 6.607020 5.068533 4.773793 5.913089 0.000000 2.760924 5.275872 3.609648 3.557020 5.185423 2.323924 0.000000 3.186607 2.952938 4.342919 2.447969 2.484414 3.798866 3.076758 0.000000 5.342292 4.356491 6.447955 3.589987 2.545406 4.511725 4.835418 2.320338 0.000000 2.542191 2.947099 2.872023 3.187960 3.672952 3.855438 2.546550 1.489601 3.733133 0.000000 1.475079 2.445840 3.207569 2.883161 3.664479 5.028039 3.161744 2.408271 4.660952 1.568998 0.000000 2.906646 4.480188 2.469238 3.936000 4.962439 2.823354 1.461373 2.576952 4.546271 1.557571 2.612642 0.000000 2.456047 1.457701 4.593967 2.475616 2.468220 5.838450 4.276806 2.407798 4.163350 2.442203 1.535802 3.828373 0.000000 3.340548 5.067993 1.251779 5.126951 6.176569 3.957731 2.462347 3.905736 5.980593 2.545936 3.099812 1.535630 4.561156 0.000000 3.012378 2.445614 5.287625 1.536524 1.327620 5.056733 3.985082 1.601898 2.829106 2.544256 2.435612 3.787876 1.555447 4.954075 0.000000 4.486051 3.860189 5.134316 3.378891 2.895674 3.637465 3.764768 1.345960 1.352799 2.532384 3.720151 3.263200 3.617992 4.663430 2.569049 0.000000 3.970374 6.250181 4.769992 4.040739 5.622801 1.276432 1.382401 3.618566 4.769138 3.537473 4.371886 2.480338 5.265290 3.578311 4.607506 3.882897 0.000000 5.337470 4.873856 4.970970 4.704973 4.379413 3.232704 3.971936 2.504127 2.466652 3.050219 4.543549 3.260341 4.793321 4.497330 3.983782 1.509286 3.907070 0.000000 4.499527 7.208590 6.013922 4.313218 6.239851 2.451350 2.461885 4.667600 5.606884 4.751758 5.267302 3.835220 6.035297 4.801440 5.291552 4.979193 1.520002 5.214438 0.000000 3.413038 2.813746 2.611225 4.144061 4.118636 4.504434 3.457684 2.137003 4.059611 1.107616 2.161979 2.165280 2.867677 2.718243 3.200151 2.846884 4.403290 3.061141 5.728794 0.000000 2.079175 2.659773 2.719170 3.947519 4.552280 5.748098 3.811979 3.329516 5.569992 2.207062 1.097778 3.056917 2.213581 3.006058 3.422452 4.561891 5.121586 5.197733 6.073579 2.352938 0.000000 3.980037 5.077722 2.972705 4.596643 5.353082 2.283170 2.049885 2.871482 4.384279 2.199763 3.566089 1.111173 4.607142 2.119098 4.339715 3.082159 2.480069 2.592794 3.990109 2.502292 4.002455 0.000000 2.607915 2.134334 5.323313 2.650901 2.898081 6.630715 4.906666 3.387241 4.984608 3.428488 2.203741 4.671450 1.105978 5.295729 2.201233 4.593200 5.910960 5.840985 6.468910 3.911441 2.703939 5.544601 0.000000 2.037311 5.168729 3.834966 3.209057 5.142318 3.251088 1.026954 3.369303 5.270673 2.812717 2.878797 2.105978 3.993299 2.804538 3.878146 4.301472 2.118715 4.770590 2.653065 3.809425 3.525920 2.958047 4.416012 0.000000 3.838887 6.102700 2.075861 5.713269 7.042582 3.994213 2.585184 4.765912 6.770220 3.515814 3.962248 2.230856 5.460383 1.118860 5.783809 5.477551 3.530117 5.235402 4.569155 3.813736 3.889319 2.667859 6.097598 2.879921 0.000000 1.013072 3.828456 4.658890 1.755417 3.733621 4.876888 2.930519 3.012596 4.898609 2.865241 1.998943 3.337352 2.400109 4.099448 2.523738 4.252987 3.885568 5.297121 4.206855 3.851432 2.862684 4.302506 2.427766 2.205808 4.573666 0.000000 4.406581 0.998425 5.672061 3.837933 2.287506 6.914482 5.814680 3.124988 3.977025 3.541941 3.236997 5.097198 1.973817 5.865355 2.408285 3.789732 6.637432 4.925537 7.543880 3.448535 3.614660 5.584049 2.513803 5.751241 6.898870 4.313616 0.000000 5.328996 5.597566 4.959437 4.824826 4.999485 2.215751 3.433706 2.924258 3.095191 3.294876 4.798096 2.991210 5.279165 4.251834 4.436830 2.154938 3.089289 1.107690 4.399500 3.525234 5.481872 2.149783 6.274998 4.347526 4.783900 5.289644 5.742831 0.000000 6.377777 5.551867 5.969601 5.486898 4.827710 3.966943 5.016818 3.385170 2.565368 4.092632 5.543553 4.356273 5.618684 5.553520 4.703259 2.154523 4.793853 1.102305 6.010225 4.001666 6.193499 3.623655 6.655073 5.823968 6.274672 6.272033 5.445986 1.797470 0.000000 5.312818 4.621467 4.253880 5.161039 4.787984 3.733759 4.122160 2.763038 3.278264 2.820135 4.340018 3.060816 4.744330 4.003596 4.281109 2.167867 4.334136 1.103798 5.768582 2.467928 4.780798 2.387206 5.840246 4.910569 4.838333 5.469218 4.815647 1.795224 1.786013 0.000000 5.494196 8.222575 6.606204 5.407693 7.269945 2.707031 3.248192 5.609791 6.414612 5.635757 6.249220 4.542200 7.090835 5.359215 6.347426 5.786294 2.151516 5.801264 1.102502 6.541313 6.992999 4.524518 7.552055 3.548168 4.952358 5.273205 8.568930 4.858141 6.520189 6.349400 0.000000 4.056172 7.187114 5.973918 4.220935 6.399090 3.358877 2.573858 4.967100 6.189365 4.892055 5.083869 4.035161 5.904371 4.800143 5.359964 5.532127 2.199194 5.927463 1.102663 5.921277 5.827356 4.453706 6.178853 2.337937 4.494097 3.786395 7.595662 5.209603 6.807672 6.383067 1.798571 0.000000 4.833089 7.220796 6.723554 4.004776 5.829746 2.827271 3.119806 4.610585 5.155809 5.028587 5.539149 4.392773 6.039619 5.562160 5.064884 4.787060 2.150060 5.196042 1.104396 6.033911 6.466319 4.508280 6.435432 3.269094 5.485198 4.324139 7.415664 4.463874 5.874034 5.918698 1.779127 1.793763 0.000000 6.314416 5.231456 7.152665 4.550439 3.437674 4.830709 5.550324 3.243954 1.017607 4.574051 5.620487 5.250677 5.154746 6.677649 3.842657 2.056843 5.302515 2.624475 6.129528 4.793699 6.494851 4.905053 5.985010 6.085577 7.436116 5.879922 4.793143 3.236917 2.288656 3.517348 6.823787 6.830048 5.626639 0.000000 5.146996 3.944611 6.762336 3.112731 1.635143 5.211036 5.162673 2.461534 1.064278 3.927834 4.508658 4.952773 3.701857 6.351760 2.300990 2.041309 5.242201 3.401965 5.929912 4.325929 5.447620 5.009186 4.363595 5.403228 7.171028 4.592943 3.424352 4.026139 3.591521 4.084838 6.835732 6.363238 5.413569 1.840641 0.000000 3.513633 4.240429 6.698698 0.991617 2.335873 5.483022 4.468199 3.187946 3.781510 4.109448 3.764405 4.903234 3.063370 6.118102 2.023153 3.910503 4.794476 5.321596 4.874254 5.005306 4.794948 5.503376 3.019539 4.107263 6.693004 2.564430 4.116528 5.486724 5.975546 5.875215 5.944491 4.784771 4.375451 4.675144 3.104958 0.000000 C10H17N3O6 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 0 258.12349999999986 AuxInfo=1/0/N:18,19,14,16,17,12,10,11,13,15,9,7,8,3,6,1,2,4,5/CRV:3.3,4.3,5.3,14.1,15.1,19.1/rA:36OOO1OO1O1NNNCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s7s10;s2s11;s3s12;s4s5s8s13;s8s9;s6s7;s16;s17;s10;s11;s12;s13;s7;s14;s1;s2;s18;s18;s18;s19;s19;s19;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4553663 0.3494010 0.2925118 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= 11026 NPrTT= 56395 LenC2= 10200 LenP2D= 33413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.05D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1005.19968164110 -1004.85814502917 0.341536611924 -1005.47829872202 -0.620153692847 -1005.55871705004 -0.080418328019 -1005.64935041120 -0.090633361159 -1005.66182469268 -0.012474281486 -1005.66389570121 -0.002071008524 -1005.66403357445 -0.000137873242 -1005.66406214386 -0.000028569418 -1005.66406525552 -0.000003111654 -1005.66423521132 -0.000169955797 -1005.66423552954 -0.000000318223 -1005.66423578825 -0.000000258709 -1005.66423613399 -0.000000345741 -1005.66423619608 -0.000000062088 -1005.66423619846 -0.000000002387 -1005.66423619888 -0.000000000417 -1005.66423619892 -0.000000000041 -1005.66423619895 -0.000000000027 -1005.66423620 19 1.001177725374e+03 -5.708467673448e+03 2.025394777137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238432. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.63D+02 4.20D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 9.61D+01 1.17D+00. 108 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.22D-01 3.92D-02. 108 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.33D-04 6.94D-04. 77 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.57D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.24D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 6.83D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.996 0.886 160.998 2.506 1.139 135.996 231.205 0.417 306.938 5.776 8.332 239.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3238.500S 2017-10-31T18:33:19.000+01:00 -18.78621 -18.77391 -18.76080 -18.75921 -18.74592 -18.71843 -14.05802 -14.03798 -14.03640 -10.03375 -10.03063 -10.01577 -10.00556 -9.96878 -9.96867 -9.96345 -9.95377 -9.92702 -9.91037 -0.98008 -0.97565 -0.95795 -0.93246 -0.92831 -0.91921 -0.87663 -0.86254 -0.84332 -0.73698 -0.71559 -0.69199 -0.67071 -0.63501 -0.60417 -0.55815 -0.55069 -0.54089 -0.53191 -0.51205 -0.49540 -0.47348 -0.46056 -0.45374 -0.44263 -0.43872 -0.42897 -0.41990 -0.41576 -0.40979 -0.39871 -0.38815 -0.38485 -0.37972 -0.37756 -0.37182 -0.36440 -0.35587 -0.35459 -0.34067 -0.33616 -0.33259 -0.31996 -0.29979 -0.28956 -0.25174 -0.24762 -0.23886 -0.23163 -0.22589 -0.21966 -0.21820 -0.21425 -0.20338 -0.09514 -0.06254 -0.03620 0.02949 0.03702 0.05368 0.05931 0.06766 0.07505 0.09424 0.09671 0.10196 0.10592 0.10829 0.11513 0.12044 0.12946 0.13456 0.14043 0.14151 0.14682 0.15111 0.15549 0.16782 0.16926 0.17181 0.18171 0.18260 0.19312 0.20213 0.20590 0.21298 0.22100 0.22808 0.24223 0.25472 0.25698 0.26721 0.27480 0.27712 0.28650 0.29704 0.29792 0.31773 0.31991 0.33899 0.34727 0.35097 0.35620 0.37372 0.38384 0.38717 0.39807 0.39865 0.41098 0.42575 0.43368 0.44732 0.45321 0.45982 0.46824 0.47827 0.48532 0.50064 0.50467 0.50887 0.51226 0.52480 0.54715 0.55409 0.57046 0.59412 0.61387 0.62425 0.64508 0.66206 0.66580 0.70243 0.71083 0.73208 0.73948 0.75218 0.76774 0.79139 0.80558 0.81512 0.83149 0.84142 0.85075 0.85654 0.86236 0.87156 0.87844 0.89279 0.91279 0.92680 0.95130 0.96084 0.97746 0.99290 0.99419 0.99753 1.00859 1.02179 1.04398 1.05616 1.06551 1.06724 1.08886 1.09619 1.10875 1.12002 1.14467 1.14968 1.15934 1.17872 1.18541 1.22229 1.25790 1.26841 1.29645 1.32305 1.37710 1.40387 1.49253 1.56248 1.67128 1.70009 1.73458 1.76745 1.79712 1.81268 22.36884 22.38966 22.43346 22.47288 22.53721 22.58221 22.60151 22.61325 22.63817 22.64447 31.45114 31.49149 31.52997 41.50479 41.51691 41.53927 41.54246 41.55746 41.61425 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 O O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.478496 -0.450013 -0.179404 -0.514590 -0.415867 -0.315050 -0.376683 -0.182142 -0.633128 -0.099716 -0.162576 -0.121975 -0.206887 -0.094934 0.027678 0.402257 0.284080 -0.786939 -0.770119 0.297398 0.303355 0.290405 0.273322 0.339754 0.192327 0.376094 0.360117 0.328809 0.224389 0.252559 0.253350 0.224078 0.255039 0.317433 0.404279 0.381796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O N N N C C C C C C C C C C -0.102403 -0.089896 -0.179404 -0.132794 -0.415867 -0.315050 -0.036929 -0.182142 0.088584 0.197682 0.140780 0.168430 0.066435 0.097393 0.027678 0.402257 0.284080 0.018818 -0.037651 0.00000 5.10606442e-01 -1.82180107e+00 3.44995966e-02 1.44995633e+02 8.86422212e-01 1.60998314e+02 2.50635537e+00 1.13944252e+00 1.35995936e+02 -3.6654 -0.0007 -0.0006 -0.0003 7.6445 15.2068 29.4558 45.6861 56.8577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2783 45.5195 56.8254 78.4047 84.0902 104.6693 112.2422 125.4038 152.9377 170.4418 177.2310 195.0199 217.3302 252.8168 260.4910 265.0338 271.3624 285.6984 328.6920 347.6629 351.6954 367.2153 422.5461 441.7789 449.2557 471.6528 501.2871 513.7451 538.0725 547.7992 549.4293 583.9780 599.7411 610.6713 619.9566 672.6937 691.3326 718.4335 731.5645 791.7342 842.5157 861.7353 871.4130 912.0230 934.2779 946.6914 966.0775 996.5583 1012.1477 1015.9326 1033.8852 1039.9502 1040.6127 1046.7470 1059.3644 1074.7237 1077.5050 1121.1099 1163.1604 1178.8095 1214.2566 1227.6102 1241.6934 1255.1358 1290.5405 1292.4806 1296.1214 1312.0763 1322.0638 1336.7639 1365.3135 1369.2178 1389.3332 1417.9660 1447.0557 1458.6639 1467.5514 1471.8064 1474.8380 1481.0554 1502.9834 1560.2449 1592.2805 1634.3384 1652.3958 2860.2443 2898.2483 2963.3671 2969.3045 3002.2236 3008.7132 3025.2105 3066.0580 3098.3287 3104.2891 3113.8492 3119.0763 3174.7012 3447.9929 3471.0655 3569.4515 3616.6573 2.9859 2.4468 2.4105 5.3741 3.0767 4.8670 5.7947 3.5261 5.6773 4.2103 4.5658 5.3455 6.3486 5.7879 3.2245 2.0921 1.0986 4.4455 5.2325 2.3093 4.6070 4.5533 4.1850 4.1402 3.3067 3.3875 1.3709 4.0583 3.8952 4.3240 1.8259 3.4377 3.5470 2.1599 2.5594 1.6290 3.9445 3.6823 3.6652 3.8525 4.4022 1.3780 1.7477 4.0881 4.2964 2.6118 1.8824 1.6095 1.8059 2.4313 1.5450 2.8272 2.3324 1.9770 3.0273 1.5718 2.5724 1.6866 4.1041 1.3705 1.8618 1.4738 1.3471 1.3216 1.6467 1.4471 1.4078 1.3880 1.3009 2.0255 1.3177 1.5042 1.2393 1.1887 1.1784 1.2595 1.1462 1.1845 1.4571 1.5830 1.9390 1.5731 5.8632 8.8426 3.0944 1.0786 1.0872 1.0486 1.0731 1.0360 1.0834 1.0866 1.0925 1.0980 1.0996 1.1009 1.0874 1.0687 1.0645 1.0785 1.0655 1.0827 0.0015 0.0030 0.0046 0.0195 0.0128 0.0314 0.0430 0.0327 0.0782 0.0721 0.0845 0.1198 0.1767 0.2180 0.1289 0.0866 0.0477 0.2138 0.3331 0.1645 0.3357 0.3618 0.4402 0.4761 0.3932 0.4440 0.2030 0.6311 0.6644 0.7645 0.3248 0.6907 0.7517 0.4746 0.5796 0.4343 1.1107 1.1198 1.1557 1.4228 1.8411 0.6029 0.7819 2.0035 2.2096 1.3791 1.0351 0.9418 1.0900 1.4785 0.9730 1.8015 1.4881 1.2763 2.0017 1.0696 1.7597 1.2490 3.2715 1.1221 1.6174 1.3086 1.2237 1.2266 1.6159 1.4242 1.3935 1.4079 1.3397 2.1325 1.4472 1.6615 1.4094 1.4082 1.4539 1.5789 1.4544 1.5117 1.8674 2.0459 2.5806 2.2563 8.7584 13.9160 4.9780 5.1989 5.3805 5.4252 5.5742 5.5015 5.7783 5.8591 6.0510 6.2102 6.2433 6.2895 6.2330 6.3460 7.4565 7.6557 7.9982 8.3441 0.1330 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