Gaussian 09 GINC-KIMIK2019 CBGUSER 000237811 EM64L-G09RevD.01 9-Jan-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 292.1628999999998 0 1 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16442.inp" -scrdir="/scratch/" chk=000237811.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 000237811 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 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 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 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21 22 18 8 9 8 9 10 18 25 11 18 26 14 15 12 16 13 17 14 23 15 24 19 20 21 27 22 28 21 29 22 30 31 32 1.2161 1.2188 1.2188 1.2204 1.2204 1.4303 1.42 1.0224 1.4304 1.42 1.0224 1.4884 1.4884 1.4079 1.4103 1.4079 1.4102 1.3989 1.0942 1.3989 1.0942 1.3981 1.3981 1.3936 1.0991 1.3936 1.0991 1.3998 1.0944 1.3997 1.0944 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 18 11 11 18 2 2 4 3 3 5 6 6 12 7 7 13 10 10 14 11 11 15 8 8 12 9 9 13 10 10 21 11 11 22 1 1 6 14 14 21 15 15 22 16 16 19 17 17 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 25 25 18 26 26 4 14 14 5 15 15 12 16 16 13 17 17 14 23 23 15 24 24 12 19 19 13 20 20 21 27 27 22 28 28 6 7 7 21 29 29 22 30 30 19 31 31 20 32 32 124.3741 115.6578 119.9682 124.3773 115.6549 119.9678 124.9871 117.5623 117.4506 124.9874 117.5628 117.4498 116.752 123.1002 120.1478 116.7457 123.105 120.1492 118.527 122.069 119.404 118.526 122.0671 119.4069 118.5628 119.3582 122.079 118.5647 119.3564 122.0789 119.7722 120.3842 119.8436 119.7711 120.391 119.8379 123.5245 123.5333 112.9421 118.5054 120.3406 121.154 118.506 120.3369 121.1571 120.9687 119.5103 119.521 120.9688 119.5061 119.5251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 25 25 10 10 25 25 18 18 26 26 11 11 26 26 2 2 4 4 3 3 5 5 6 6 16 16 6 6 12 12 7 7 17 17 7 7 13 13 10 10 23 23 11 11 24 24 8 8 12 12 9 9 13 13 10 10 27 27 11 11 28 28 14 14 29 29 15 15 30 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 10 10 10 10 18 18 18 18 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 12 16 12 16 1 7 1 7 13 17 13 17 1 6 1 6 12 19 12 19 13 20 13 20 14 23 14 23 21 27 21 27 15 24 15 24 22 28 22 28 8 19 8 19 9 20 9 20 21 29 21 29 22 30 22 30 19 31 19 31 20 32 20 32 16 31 16 31 17 32 17 32 179.9959 -0.0049 -0.0036 179.9956 0.0024 -179.9973 -179.9981 0.0022 -179.9717 0.0308 0.0164 -179.9811 -0.0026 179.9971 -179.9902 0.0095 -179.9733 0.027 0.0251 -179.9746 -179.9777 0.0228 0.0228 -179.9767 179.9991 0.0005 -0.0001 -179.9987 -179.9989 0.001 0.0003 -179.9998 -179.9966 0.0047 0.001 -179.9978 179.9973 -0.0042 -0.0001 179.9984 -179.9996 0.0001 -0.001 179.9987 179.9995 -0.001 -0.0017 179.9978 179.9994 -0.0008 -0.0002 179.9995 179.9995 -0.0007 0.0001 179.9999 -0.0004 179.9994 179.9997 -0.0004 -0.0009 179.9991 -179.9994 0.0006 0.0004 -179.9995 -179.9993 0.0008 0.0009 -179.9991 -179.9989 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 8956 LenP2D= 28829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00523 0.01290 0.01290 0.01360 0.01361 0.01427 0.01427 0.01431 0.01640 0.01640 0.01768 0.01768 0.01987 0.01987 0.02038 0.02038 0.02064 0.02064 0.02094 0.02095 0.02104 0.02104 0.02118 0.02118 0.02138 0.02138 0.08512 0.09796 0.14719 0.15385 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16034 0.17159 0.21912 0.22000 0.22002 0.22702 0.23305 0.23485 0.23509 0.23848 0.24940 0.24997 0.25000 0.25000 0.25000 0.25001 0.25002 0.25205 0.31360 0.33519 0.33629 0.33782 0.34103 0.34304 0.34308 0.34329 0.34486 0.34488 0.36635 0.40723 0.40938 0.41107 0.41140 0.41548 0.42160 0.42459 0.43248 0.43948 0.43950 0.44603 0.45123 0.45184 0.45511 0.45819 0.46166 0.46404 0.56370 0.65675 0.95194 0.95430 0.95919 0.96540 RFO step: Lambda=-5.33558534D-08. 1 2 0.00103070 0.00000077 0.00000043 0.00000039 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 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 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 2.38789 2.43697 2.43697 2.44243 2.44243 2.68422 2.65867 1.93216 2.68424 2.65868 1.93216 2.80819 2.80820 2.67807 2.69124 2.67807 2.69125 2.65888 2.07003 2.65888 2.07003 2.66572 2.66572 2.66670 2.06141 2.66670 2.06141 2.66413 2.06404 2.66413 2.06404 2.06859 2.06859 2.22273 2.00021 2.06024 2.22277 2.00019 2.06022 2.16508 2.05919 2.05892 2.16506 2.05920 2.05892 2.03934 2.15764 2.08621 2.03932 2.15767 2.08620 2.07751 2.13499 2.07069 2.07751 2.13499 2.07068 2.06124 2.08100 2.14094 2.06124 2.08100 2.14094 2.08782 2.08132 2.11404 2.08782 2.08133 2.11404 2.16385 2.16389 1.95545 2.04944 2.09395 2.13979 2.04944 2.09395 2.13980 2.12445 2.07365 2.08508 2.12445 2.07365 2.08508 -3.14154 0.00005 -0.00005 3.14154 0.00036 3.14108 -3.14112 -0.00041 3.14156 -0.00003 0.00006 -3.14153 -0.00036 -3.14108 3.14114 0.00042 3.14154 -0.00004 0.00003 -3.14155 3.14159 -0.00001 0.00002 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14158 3.14158 0.00000 -0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 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0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.38786 2.43696 2.43696 2.44243 2.44243 2.68424 2.65869 1.93216 2.68424 2.65868 1.93216 2.80815 2.80815 2.67807 2.69125 2.67807 2.69125 2.65889 2.07002 2.65889 2.07002 2.66572 2.66572 2.66669 2.06141 2.66669 2.06141 2.66412 2.06403 2.66412 2.06403 2.06859 2.06859 2.22274 2.00022 2.06023 2.22273 2.00023 2.06023 2.16501 2.05921 2.05896 2.16501 2.05921 2.05896 2.03934 2.15764 2.08621 2.03934 2.15763 2.08621 2.07754 2.13497 2.07068 2.07754 2.13497 2.07068 2.06129 2.08101 2.14088 2.06129 2.08101 2.14088 2.08780 2.08134 2.11405 2.08780 2.08134 2.11405 2.16387 2.16386 1.95545 2.04948 2.09395 2.13976 2.04948 2.09394 2.13976 2.12446 2.07366 2.08507 2.12446 2.07366 2.08507 3.14154 -0.00006 0.00005 -3.14155 -0.00044 -3.14101 3.14105 0.00048 -3.14152 0.00008 -0.00004 3.14156 0.00045 3.14101 -3.14103 -0.00047 3.14156 -0.00004 0.00005 -3.14154 -3.14157 0.00002 -0.00003 3.14157 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.004367 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.436764e-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 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21 22 18 8 9 8 9 10 18 25 11 18 26 14 15 12 16 13 17 14 23 15 24 19 20 21 27 22 28 21 29 22 30 31 32 1.2636 1.2896 1.2896 1.2925 1.2925 1.4204 1.4069 1.0225 1.4204 1.4069 1.0225 1.486 1.486 1.4172 1.4241 1.4172 1.4241 1.407 1.0954 1.407 1.0954 1.4106 1.4106 1.4112 1.0909 1.4112 1.0909 1.4098 1.0922 1.4098 1.0922 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 18 11 11 18 2 2 4 3 3 5 6 6 12 7 7 13 10 10 14 11 11 15 8 8 12 9 9 13 10 10 21 11 11 22 1 1 6 14 14 21 15 15 22 16 16 19 17 17 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 25 25 18 26 26 4 14 14 5 15 15 12 16 16 13 17 17 14 23 23 15 24 24 12 19 19 13 20 20 21 27 27 22 28 28 6 7 7 21 29 29 22 30 30 19 31 31 20 32 32 127.353 114.6038 118.0432 127.3555 114.6024 118.0421 124.0497 117.9829 117.9674 124.0491 117.9832 117.9677 116.8455 123.6236 119.5309 116.8442 123.6254 119.5304 119.0324 122.3261 118.6416 119.0328 122.3258 118.6414 118.1005 119.2327 122.6668 118.1006 119.2327 122.6666 119.6234 119.251 121.1256 119.6235 119.2512 121.1254 123.9794 123.9815 112.0391 117.4245 119.9743 122.6012 117.4245 119.9743 122.6012 121.7221 118.8114 119.4665 121.7222 118.8114 119.4664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 25 25 10 10 25 25 18 18 26 26 11 11 26 26 2 2 4 4 3 3 5 5 6 6 16 16 6 6 12 12 7 7 17 17 7 7 13 13 10 10 23 23 11 11 24 24 8 8 12 12 9 9 13 13 10 10 27 27 11 11 28 28 14 14 29 29 15 15 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 10 10 10 10 18 18 18 18 11 11 11 11 18 18 18 18 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 12 16 12 16 1 7 1 7 13 17 13 17 1 6 1 6 12 19 12 19 13 20 13 20 14 23 14 23 21 27 21 27 15 24 15 24 22 28 22 28 8 19 8 19 9 20 9 20 21 29 21 29 22 30 22 30 19 31 19 31 20 32 20 32 16 31 16 31 17 32 17 180.003 0.0031 -0.0029 -180.0029 0.0207 -180.0293 180.0268 -0.0232 -180.0019 -0.0017 0.0032 180.0035 -0.0208 180.0293 -180.0261 0.024 179.9972 -0.0022 0.0018 -179.9976 -180.0001 -0.0006 0.0012 180.0007 180.0 0.0006 0.0 180.0005 -179.9999 0.0002 0.0001 180.0003 -179.9994 0.0003 0.0003 -179.9999 179.9995 -0.0007 -0.0003 179.9995 -179.9995 -0.0001 0.0 -180.0007 179.9994 -0.0001 -0.0004 180.0001 -180.0005 -0.0005 0.0001 180.0002 180.0004 0.0001 -0.0001 -180.0003 -0.0001 179.9999 -180.0003 -0.0002 0.0 180.0 180.0002 0.0002 0.0 -180.0 -180.0 -0.0001 0.0002 -179.9998 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1628999999998 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.542648 0.000000 7.542998 14.275234 0.000000 7.013865 2.163496 12.954298 0.000000 7.014118 12.954260 2.163491 11.427668 0.000000 2.324441 5.970001 8.332893 4.979569 7.200711 0.000000 2.324523 8.332911 5.970001 7.200801 4.979568 2.367481 0.000000 6.658148 1.218799 13.147310 1.220429 11.775900 4.898462 7.239854 0.000000 6.658466 13.147305 1.218794 11.775935 1.220426 7.239821 4.898467 12.004443 0.000000 2.904047 4.730437 9.695953 4.130238 8.625741 1.430346 3.731758 3.770588 8.628827 0.000000 2.904290 9.696008 4.730447 8.625881 4.130296 3.731831 1.430398 8.628903 3.770623 5.018129 0.000000 4.294765 3.568847 10.706852 2.723695 9.433526 2.416817 4.768728 2.482551 9.584025 1.407902 6.148442 0.000000 4.295011 10.706857 3.568844 9.433592 2.723716 4.768703 2.416814 9.584042 2.482560 6.148364 1.407941 7.138242 0.000000 5.238757 2.319362 12.030504 2.319349 10.813636 3.698499 6.065479 1.488365 10.927097 2.412513 7.403182 1.398886 8.464024 0.000000 5.239081 12.030504 2.319375 10.813684 2.319349 6.065469 3.698484 10.927105 1.488378 7.403131 2.412507 8.464026 1.398854 9.761910 0.000000 2.779209 4.957510 10.193060 4.953343 9.382631 2.497604 4.403710 4.272642 9.217321 1.410292 5.465545 2.442443 6.754944 2.784281 7.873685 0.000000 2.779652 10.193172 4.957516 9.382813 4.953374 4.403896 2.497667 9.217454 4.272667 5.465680 1.410247 6.755107 2.442455 7.873810 2.784292 5.556664 0.000000 1.216133 7.241582 7.241639 6.385977 6.385982 1.420030 1.420015 6.229106 6.229151 2.521092 2.521162 3.756889 3.756912 4.929065 4.929113 3.002268 3.002453 0.000000 5.193301 2.741221 12.450021 3.575590 11.439077 4.243419 6.516638 2.492012 11.412158 2.814240 7.730846 2.447197 8.929681 1.398059 10.139647 2.430832 7.957375 5.210629 0.000000 5.193727 12.450097 2.741225 11.439206 3.575612 6.516738 4.243452 11.412247 2.492034 7.730912 2.814224 8.929780 2.447202 10.139730 1.398098 7.957349 2.430836 5.210761 10.331857 0.000000 4.114278 4.139024 11.581240 4.723147 10.768640 3.756556 5.789125 3.768777 10.610686 2.425439 6.856279 2.809378 8.148246 2.404545 9.262071 1.393571 6.890743 4.394056 1.399776 9.307810 0.000000 4.114808 11.581413 4.138979 10.768866 4.723143 5.789349 3.756647 10.610874 3.768762 6.856476 2.425433 8.148459 2.809386 9.262258 2.404543 6.890834 1.393624 4.394289 9.307913 1.399726 8.195718 0.000000 4.855091 3.880632 10.584254 2.393514 9.129786 2.655874 4.809950 2.671287 9.416906 2.194407 6.237226 1.094229 7.048790 2.158069 8.424188 3.447230 7.044823 4.075903 3.427158 9.051383 3.903235 8.420698 0.000000 4.855179 10.584143 3.880689 9.129734 2.393602 4.809764 2.655777 9.416802 2.671352 6.236988 2.194416 7.048648 1.094222 8.424058 2.158065 7.044526 3.447212 4.075791 9.051159 3.427183 8.420365 3.903237 6.792584 0.000000 3.221959 6.045521 8.278286 4.711461 6.913720 1.022450 2.519863 4.884019 7.123756 2.087526 3.949813 2.529160 4.731711 3.923353 6.104343 3.377797 4.884650 2.124241 4.748694 6.760048 4.512860 6.223280 2.319936 4.538630 0.000000 3.222004 8.278386 6.045399 6.913887 4.711343 2.519848 1.022444 7.123867 4.883902 3.949748 2.087536 4.731781 2.529056 6.104420 3.923222 4.884503 3.377804 2.124218 6.760014 4.748627 6.223118 4.512866 4.538863 2.319731 2.240472 0.000000 2.058363 6.033677 9.601299 6.031880 9.001990 2.758692 4.106156 5.371726 8.704131 2.182882 4.936832 3.440408 6.303016 3.883361 7.295502 1.099102 4.787545 2.700697 3.423127 7.217303 2.162059 6.058053 4.363458 6.751264 3.763009 4.786862 0.000000 2.058988 9.601574 6.033653 9.002352 6.031929 4.106563 2.758888 8.704438 5.371744 4.937189 2.182909 6.303375 3.440462 7.295802 3.883365 4.787728 1.099097 2.701075 7.217489 3.423078 6.058113 2.162040 6.751755 4.363492 4.787232 3.763175 3.907640 0.000000 6.205853 2.439146 13.529790 3.912802 12.533427 5.337470 7.606596 2.703688 12.499718 3.908588 8.805347 3.434055 10.017629 2.167499 11.216464 3.426652 8.982271 6.288195 1.094402 11.374559 2.177644 10.316187 4.319887 10.145544 5.820279 7.853126 4.330671 8.199763 0.000000 6.206335 13.529894 2.439070 12.533565 3.912749 7.606717 5.337509 12.499829 2.703636 8.805450 3.908581 10.017751 3.434037 11.216579 2.167502 8.982304 3.426692 6.288356 11.374606 1.094411 10.316143 2.177639 10.145777 4.319887 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85928 0.96716 0.84235 1.31067 1.05350 1.06650 0.43468 0.19574 0.39443 1.13260 0.85892 0.98294 0.90636 0.98703 1.31968 1.04222 0.19991 0.39619 0.35116 1.13260 0.85892 0.98294 0.90635 0.98702 1.31969 1.04222 0.19990 0.39619 0.35116 1.13259 0.85894 0.98170 0.90571 1.35247 0.95166 1.04718 0.41908 0.18134 0.35598 1.13259 0.85894 0.98170 0.90571 1.35246 0.95168 1.04718 0.41908 0.18135 0.35597 1.15910 0.83118 0.81627 0.76168 0.95291 0.97287 1.19666 0.15747 0.17786 0.49918 1.15910 0.83118 0.81627 0.76169 0.95290 0.97287 1.19667 0.15748 0.17785 0.49918 1.15950 0.83052 0.90137 0.56277 1.00500 0.99513 0.98132 0.12877 0.11161 0.29315 1.15950 0.83052 0.90137 0.56277 1.00500 0.99514 0.98132 0.12876 0.11162 0.29315 1.17439 0.81406 0.76711 0.29639 0.82378 0.94530 0.80759 -0.10590 -0.24896 0.19924 1.17439 0.81406 0.76711 0.29641 0.82376 0.94530 0.80760 -0.10591 -0.24898 0.19924 1.17427 0.81403 0.74404 0.59441 0.91128 0.95152 0.79046 0.19740 0.19740 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2.4725 -191.5941 -123.5397 -127.5474 0.0005 0.0079 0.0023 -44.0337 24.0207 20.0130 0.0005 0.0079 0.0023 -0.4490 40.8053 0.0086 -0.0877 234.9093 -0.0026 -0.0881 -12.6636 0.0031 -0.0319 -19088.1471 -1423.3945 -125.5499 0.4651 0.4651 0.0010 -0.0349 0.2768 -0.0516 -2907.4877 -2437.7882 -269.9909 0.0188 0.2633 -0.0098 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 0 292.1628999999998 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.709377 0.000000 7.709520 14.302954 0.000000 7.115865 2.280354 12.780135 0.000000 7.115949 12.780111 2.280346 11.055866 0.000000 2.358667 6.042056 8.359390 4.993010 7.122241 0.000000 2.358695 8.359406 6.042054 7.122302 4.992998 2.333301 0.000000 6.748511 1.289589 13.072275 1.292476 11.509758 4.897720 7.182870 0.000000 6.748626 13.072267 1.289588 11.509777 1.292476 7.182838 4.897712 11.831208 0.000000 2.976056 4.813568 9.748798 4.173686 8.542371 1.420431 3.706996 3.783228 8.588445 0.000000 2.976152 9.748819 4.813579 8.542438 4.173697 3.707014 1.420437 8.588483 3.783235 5.024751 0.000000 4.371946 3.639782 10.678796 2.756697 9.246969 2.417455 4.720832 2.481467 9.461953 1.417174 6.116904 0.000000 4.372029 10.678798 3.639787 9.247010 2.756708 4.720807 2.417443 9.461968 2.481471 6.116870 1.417174 7.046703 0.000000 5.341805 2.381108 12.043849 2.383326 10.649934 3.708559 6.040848 1.486031 10.839982 2.433817 7.408821 1.407019 8.405410 0.000000 5.341934 12.043860 2.381114 10.649978 2.383332 6.040844 3.708557 10.840004 1.486033 7.408808 2.433823 8.405423 1.407020 9.745171 0.000000 2.888250 5.032066 10.378147 5.017064 9.426114 2.507211 4.441351 4.287917 9.302317 1.424144 5.565098 2.454820 6.827477 2.801970 7.998912 0.000000 2.888434 10.378201 5.032076 9.426214 5.017072 4.441431 2.507240 9.302392 4.287921 5.565161 1.424148 6.827561 2.454817 7.998969 2.801971 5.759982 0.000000 1.263615 7.331759 7.331796 6.395991 6.395990 1.406909 1.406914 6.239520 6.239540 2.534164 2.534202 3.764207 3.764218 4.959737 4.959773 3.063378 3.063473 0.000000 5.331541 2.781539 12.584592 3.655561 11.392987 4.275571 6.546304 2.499125 11.438908 2.856640 7.815349 2.472286 8.962477 1.410638 10.228561 2.463936 8.169083 5.283289 0.000000 5.331715 12.584626 2.781549 11.393056 3.655565 6.546341 4.275582 11.438957 2.499128 7.815379 2.856646 8.962526 2.472284 10.228592 1.410637 8.169066 2.463938 5.283358 10.531768 0.000000 4.247317 4.189376 11.789297 4.793444 10.809460 3.776688 5.837260 3.775312 10.709970 2.450779 6.976233 2.820196 8.232976 2.410257 9.410038 1.411157 7.134116 4.470460 1.409795 9.560639 0.000000 4.247515 11.789352 4.189385 10.809553 4.793448 5.837333 3.776710 10.710042 3.775313 6.976298 2.450783 8.233056 2.820192 9.410097 2.410256 7.134129 1.411157 4.470553 9.560663 1.409794 8.490362 0.000000 4.922514 3.936926 10.473092 2.381578 8.858642 2.666364 4.740751 2.655133 9.217335 2.206479 6.160956 1.095412 6.899512 2.158049 8.296399 3.464483 7.066357 4.071886 3.445650 9.012530 3.914754 8.440136 0.000000 4.922553 10.473072 3.936926 8.858657 2.381587 4.740681 2.666336 9.217323 2.655134 6.160880 2.206476 6.899475 1.095412 8.296355 2.158047 7.066239 3.464480 4.071860 9.012453 3.445648 8.440027 3.914749 6.585077 0.000000 3.245217 6.093503 8.214471 4.685515 6.738775 1.022454 2.448704 4.858124 6.978802 2.066969 3.864417 2.508541 4.609112 3.911433 5.997992 3.378917 4.861969 2.092221 4.760777 6.709012 4.517722 6.198760 2.308977 4.393498 0.000000 3.245227 8.214515 6.093455 6.738860 4.685459 2.448688 1.022454 6.978858 4.858071 3.864398 2.066959 4.609145 2.508498 5.998015 3.911393 4.861899 3.378927 2.092214 6.708997 4.760752 6.198705 4.517717 4.393576 2.308913 2.121758 0.000000 2.166641 6.102315 9.861799 6.081494 9.131030 2.753427 4.167957 5.378702 8.864268 2.176321 5.081389 3.438917 6.433855 3.892797 7.486358 1.090853 5.035831 2.767462 3.453691 7.491373 2.184667 6.356070 4.367004 6.833867 3.754194 4.795497 0.000000 2.166865 9.861881 6.102322 9.131159 6.081501 4.168085 2.753469 8.864373 5.378703 5.081500 2.176324 6.433979 3.438914 7.486450 3.892796 5.035874 1.090851 2.767590 7.491422 3.453688 6.356090 2.184663 6.834023 4.367002 4.795614 3.754228 4.196168 0.000000 6.352601 2.448255 13.673828 3.987241 12.481620 5.366830 7.637190 2.704871 12.530760 3.948554 8.897790 3.451809 10.053794 2.173123 11.315078 3.464905 9.213503 6.364058 1.092245 11.595470 2.199958 10.595819 4.326935 10.101722 5.825904 7.796680 4.373272 8.498313 0.000000 6.352784 13.673863 2.448267 12.481687 3.987243 7.637228 5.366841 12.530810 2.704873 8.897823 3.948560 10.053844 3.451808 11.315112 2.173122 9.213495 3.464907 6.364130 11.595475 1.092245 10.595803 2.199958 10.101797 4.326933 7.796692 5.825877 8.498276 4.373269 12.653335 0.000000 4.669240 4.857932 12.356752 5.770083 11.535892 4.664032 6.543071 4.663134 11.336923 3.436718 7.560489 3.914790 8.883936 3.407671 9.978277 2.162986 7.527590 5.140981 2.168884 9.987870 1.094649 8.821983 5.009403 9.193815 5.487728 7.018865 2.502707 6.643472 2.536972 10.983528 0.000000 4.669459 12.356824 4.857941 11.536003 5.770086 6.543169 4.664059 11.337014 4.663135 7.560583 3.436722 8.884041 3.914785 9.978358 3.407669 7.527637 2.162987 5.141090 9.987919 2.168882 8.822012 1.094649 9.193943 5.009398 7.018941 5.487730 6.643492 2.502702 10.983567 2.536970 9.025455 0.000000 0.8262434 0.0828104 0.0752668 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 8922 LenP2D= 28672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.51D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 219 219 219 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1094.38919556486 -1094.47714273828 -0.087947173426 -1094.38043164172 0.096711096566 -1091.93524797809 2.445183663624 -1091.93527765565 -0.000029677555 -1089.35693607969 2.578341575960 -1085.19371995987 4.163216119819 -1075.75382014426 9.439899815611 -1093.72139785440 -17.967577710143 -1084.17980962587 9.541588228531 -1094.20782119353 -10.028011567663 -1094.37463856525 -0.166817371717 -1094.72681985176 -0.352181286511 -1094.99243048481 -0.265610633044 -1094.98960831011 0.002822174700 -1095.00844608341 -0.018837773298 -1095.01379520322 -0.005349119814 -1095.01430052577 -0.000505322552 -1095.01437242880 -0.000071903033 -1095.01438186319 -0.000009434390 -1095.01438926233 -0.000007399137 -1095.01439217089 -0.000002908560 -1095.01439288851 -0.000000717623 -1095.01439294554 -0.000000057030 -1095.01439297123 -0.000000025686 -1095.01439297243 -0.000000001199 -1095.01439297304 -0.000000000614 -1095.01439297313 -0.000000000082 -1095.01439297315 -0.000000000020 -1095.01439297 29 1.091482185690e+03 -5.738020136266e+03 1.962232683624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59811743e-04 9.72768209e-01 -5.48544778e-04 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 8 8 8 8 8 7 7 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 -0.000028339 0.063357367 0.000021308 0.088636303 0.036653570 0.000052063 -0.088642263 0.036653389 -0.000021385 -0.024775306 -0.093242879 -0.000068127 0.024780905 -0.093245983 0.000037339 -0.001510751 0.007044777 0.000003360 0.001479571 0.007073955 0.000003899 -0.054526552 0.047780995 0.000015103 0.054534535 0.047784403 -0.000013014 -0.015085700 -0.010264566 -0.000004179 0.015107300 -0.010317997 -0.000004745 0.000185321 -0.005616495 -0.000004760 -0.000158868 -0.005597196 0.000001681 -0.005164294 0.002182639 -0.000000180 0.005139457 0.002209068 -0.000002155 -0.013119908 0.014298574 0.000003310 0.013087145 0.014327376 -0.000004953 0.000007788 -0.071326262 -0.000023884 0.014638295 0.006502167 0.000004510 -0.014663929 0.006458763 0.000000422 0.006648588 0.005311285 0.000001940 -0.006589891 0.005321331 0.000001844 0.000524031 -0.000616310 -0.000000361 -0.000526228 -0.000621076 0.000000294 -0.001245279 0.000987418 0.000000554 0.001248642 0.000983004 0.000000951 0.004297493 -0.006118829 -0.000001795 -0.004279217 -0.006124195 0.000001827 -0.000385888 -0.001950558 -0.000000537 0.000392676 -0.001947955 -0.000000165 -0.000151715 0.001030237 0.000000307 0.000146077 0.001029984 -0.000000474 0.093245983 0.024805300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.04457488258 -1095.04479756177 -0.000222679188 -1095.04480024213 -0.000002680361 -1095.04480011345 0.000000128680 -1095.04480046520 -0.000000351745 -1095.04480054682 -0.000000081623 -1095.04480054887 -0.000000002048 -1095.04480054924 -0.000000000367 -1095.04480054931 -0.000000000077 -1095.04480054930 0.000000000011 -1095.04480054931 -0.000000000010 -1095.04480055 11 1.090212507929e+03 -5.700388042629e+03 1.944247368703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810785 -18.810783 -18.810324 -18.810322 -18.775770 -14.221248 -14.221246 -14.083690 -14.083683 -10.077321 -9.999627 -9.999622 -9.989369 -9.989365 -9.952665 -9.952660 -9.944691 -9.944687 -9.944281 -9.944278 -9.940448 -9.940442 -1.119847 -1.119842 -1.008158 -0.964576 -0.964575 -0.915946 -0.898236 -0.829078 -0.821324 -0.756779 -0.747849 -0.731366 -0.711122 -0.658865 -0.657932 -0.638259 -0.595684 -0.594105 -0.578555 -0.547175 -0.535765 -0.522734 -0.514185 -0.485896 -0.478640 -0.478585 -0.470455 -0.468750 -0.460512 -0.460367 -0.457619 -0.442032 -0.433165 -0.429860 -0.422815 -0.420210 -0.399134 -0.387884 -0.370217 -0.365315 -0.363518 -0.353513 -0.352952 -0.322597 -0.304320 -0.279092 -0.278923 -0.269667 -0.269510 -0.267110 -0.267049 -0.254718 -0.248624 -0.248580 -0.244030 -0.226697 -0.148235 -0.148161 -0.087297 -0.069231 -0.062285 -0.051114 -0.015117 -0.012999 0.035825 0.037253 0.054299 0.070424 0.072470 0.089195 0.095748 0.098662 0.118213 0.118222 0.120658 0.125864 0.127905 0.138972 0.146434 0.155057 0.156096 0.165835 0.181640 0.193046 0.200108 0.212574 0.217041 0.220400 0.226290 0.233983 0.241289 0.247624 0.248385 0.258218 0.268497 0.271037 0.278162 0.293120 0.296969 0.298296 0.300571 0.304740 0.304747 0.306971 0.318204 0.329352 0.330883 0.341778 0.346679 0.352133 0.363414 0.364894 0.368131 0.372761 0.373038 0.373950 0.380965 0.386237 0.387043 0.407223 0.419694 0.433142 0.438273 0.445128 0.457481 0.471858 0.476699 0.491185 0.496843 0.503959 0.524755 0.527858 0.530074 0.539637 0.543331 0.548759 0.556150 0.582258 0.582525 0.600050 0.604610 0.613276 0.623613 0.627652 0.636576 0.644462 0.654543 0.665176 0.666516 0.674313 0.679947 0.717671 0.725178 0.747987 0.758547 0.768117 0.775466 0.780654 0.808550 0.811296 0.832299 0.844920 0.845139 0.881695 0.895288 0.916805 0.920320 0.926011 0.945607 0.957201 0.987195 0.999110 1.021530 1.022855 1.058781 1.066589 1.083750 1.104385 1.113847 1.167485 1.180358 1.244317 1.269869 1.281403 1.338887 1.356678 1.364967 1.365956 1.420043 1.468382 1.480666 1.537409 1.540056 1.700460 1.736925 1.743915 22.217738 22.273221 22.372563 22.520851 22.522025 22.525280 22.531682 22.607465 22.608246 22.653460 22.656167 22.733456 22.738903 31.331001 31.333238 31.432679 31.488036 41.438054 41.438583 41.518325 41.543709 41.545185 29.116737 29.116737 29.116863 29.116864 29.117177 22.046838 22.046843 22.044349 22.045380 15.959650 15.956888 15.957167 15.954428 15.954699 15.952797 15.953293 15.954293 15.954611 15.955279 15.955307 15.954294 15.954312 2.498326 2.498426 2.332226 2.819385 2.819384 2.227228 1.911722 1.613427 1.674137 1.840188 1.819619 1.667649 1.752637 1.897476 1.948622 1.765610 1.570325 1.536855 1.816883 1.685624 1.623057 2.134604 2.034584 1.579003 1.704487 1.707438 1.597081 1.718906 2.068207 2.024286 1.832520 1.304240 2.006608 1.857021 1.296379 1.290303 2.233655 1.137566 1.440203 1.186028 1.518160 1.443103 1.450084 1.349638 1.663138 2.375433 2.397171 1.328544 1.336026 2.390102 2.387230 2.426787 2.589117 2.589426 1.636107 1.569454 2.448556 2.448771 1.686736 1.538755 1.783329 1.858389 2.236951 1.288497 1.938753 2.625348 2.162406 1.855257 1.870353 2.878339 2.115705 2.146800 1.319737 1.398430 1.616138 1.620056 1.706770 1.631040 2.285429 1.983264 1.654134 2.460756 2.500364 1.770589 1.674312 2.016934 1.183334 2.221448 2.061929 1.627280 1.295275 1.681594 1.406799 1.289358 1.419157 1.320814 2.630865 1.745263 1.388857 1.365599 1.696002 1.401021 1.930640 2.109184 1.996043 1.678245 1.441617 2.038658 1.714069 1.545088 1.518930 1.561164 2.015014 1.765271 1.527293 2.447464 2.279760 2.678334 2.393391 1.562914 2.078021 2.174355 1.488047 1.439733 2.204944 2.827909 2.232693 2.593957 2.065428 2.006679 2.539427 2.690583 2.248810 2.320433 2.088565 2.268709 2.298841 3.426069 3.171946 2.160303 2.056600 2.067580 1.969904 2.132179 2.617676 2.578191 2.594328 2.644275 2.642120 2.591939 2.515849 2.372621 2.298146 2.423099 2.587275 3.057394 2.580216 2.446499 2.293832 2.429340 2.821459 2.643461 2.575217 2.645184 2.760021 2.857028 2.631366 2.748833 2.936639 2.859705 2.836449 2.963685 3.045389 2.783931 2.785330 3.014864 2.793958 2.900565 2.874249 2.596320 2.604825 2.911818 2.729474 2.699456 3.578793 3.526463 3.380890 4.018464 3.093416 4.029385 3.167118 4.853881 4.778868 4.994423 5.335033 5.330769 57.410774 57.409560 57.394216 57.408962 57.409084 57.406306 57.407076 57.394827 57.394202 57.397969 57.398272 57.382821 57.383243 80.066683 80.066811 80.071535 80.072046 105.851741 105.851722 105.845906 105.838475 105.838339 1.090212507929D+03 PT3044.200S Tue Jan 9 16:26:14 2018 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 O O O O O N N 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 -0.256709 -0.177004 -0.176995 -0.186661 -0.186654 -0.525192 -0.525186 0.030855 0.030856 0.526997 0.527033 -0.610836 -0.610819 0.395487 0.395475 -0.326275 -0.326328 0.300322 -0.397007 -0.396988 -0.180528 -0.180471 0.279255 0.279254 0.304481 0.304485 0.316777 0.316750 0.285317 0.285317 0.242494 0.242499 0.00000 -14.22125 -14.22125 -14.08369 -14.08368 -10.07732 -9.99963 -9.99962 -9.98937 -9.98937 -9.95267 -9.95266 -9.94469 -9.94469 -9.94428 -9.94428 -9.94045 -9.94044 -1.11985 -1.11984 -1.00816 -0.96458 -0.96457 -0.91595 -0.89824 -0.82908 -0.82132 -0.75678 -0.74785 -0.73137 -0.71112 -0.65887 -0.65793 -0.63826 -0.59568 -0.59410 -0.57855 -0.54717 -0.53576 -0.52273 -0.51418 -0.48590 -0.47864 -0.47859 -0.47046 -0.46875 -0.46051 -0.46037 -0.45762 -0.44203 -0.43316 -0.42986 -0.42282 -0.42021 -0.39913 -0.38788 -0.37022 -0.36532 -0.36352 -0.35351 -0.35295 -0.32260 -0.30432 -0.27909 -0.27892 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85921 0.97069 0.86336 1.30889 1.01460 1.06662 0.44244 0.21511 0.40599 1.13277 0.85881 0.99231 0.93035 0.91760 1.33128 1.03548 0.20469 0.42767 0.36765 1.13277 0.85881 0.99231 0.93035 0.91759 1.33129 1.03548 0.20469 0.42768 0.36765 1.13276 0.85883 0.99101 0.93015 1.32413 0.92112 1.04115 0.42771 0.20998 0.37308 1.13276 0.85883 0.99101 0.93015 1.32413 0.92113 1.04115 0.42770 0.20999 0.37308 1.15909 0.83119 0.81756 0.75272 0.96001 0.97640 1.19535 0.15024 0.17437 0.49234 1.15909 0.83119 0.81756 0.75272 0.96001 0.97640 1.19535 0.15024 0.17437 0.49235 1.15967 0.83046 0.89526 0.64806 0.97369 0.97364 0.95946 0.11190 0.11592 0.31282 1.15967 0.83046 0.89526 0.64806 0.97369 0.97364 0.95946 0.11190 0.11592 0.31282 1.17439 0.81409 0.76685 0.30211 0.81826 0.94716 0.80515 -0.10570 -0.24989 0.19959 1.17439 0.81409 0.76685 0.30212 0.81826 0.94716 0.80515 -0.10571 -0.24990 0.19959 1.17429 0.81403 0.74447 0.60091 0.90648 0.94914 0.78772 0.19379 0.18827 0.23697 1.17429 0.81403 0.74447 0.60091 0.90648 0.94914 0.78772 0.19380 0.18827 0.23697 1.17440 0.81397 0.77047 0.34913 0.86192 0.86726 0.84205 -0.17143 -0.15762 0.22185 1.17440 0.81397 0.77047 0.34913 0.86192 0.86726 0.84205 -0.17143 -0.15761 0.22185 1.17437 0.81406 0.75584 0.56907 0.95275 0.91831 0.74586 0.06235 0.12439 0.22230 1.17437 0.81406 0.75584 0.56906 0.95274 0.91831 0.74587 0.06236 0.12440 0.22231 1.17446 0.81437 0.79097 0.12641 0.84504 0.86118 0.79122 0.13320 0.02991 0.14746 1.17437 0.81408 0.75437 0.56236 0.96882 0.89718 0.75351 0.16389 0.08277 0.21712 1.17437 0.81408 0.75437 0.56236 0.96882 0.89718 0.75351 0.16389 0.08277 0.21712 1.17441 0.81410 0.75602 0.54580 0.91339 0.94894 0.74422 -0.07847 0.11102 0.24066 1.17441 0.81410 0.75602 0.54580 0.91339 0.94894 0.74422 -0.07847 0.11101 0.24066 0.50565 0.21492 0.50565 0.21492 0.49757 0.19674 0.49757 0.19674 0.50384 0.17904 0.50385 0.17905 0.50618 0.20439 0.50618 0.20439 0.51341 0.24478 0.51341 0.24478 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 O O O O O N N 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 -0.279421 -0.198614 -0.198613 -0.209934 -0.209933 -0.509270 -0.509269 0.019138 0.019137 0.527979 0.527994 -0.596073 -0.596075 0.427978 0.427978 -0.339292 -0.339306 0.285786 -0.388470 -0.388470 -0.170098 -0.170081 0.279434 0.279432 0.305683 0.305681 0.317115 0.317105 0.289430 0.289431 0.241809 0.241810 0.00000 -1.52847225e-04 1.28654928e+00 1.00311664e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 3.2701 0.0025 3.2701 -190.2562 -128.3940 -128.2713 0.0012 0.0027 -0.0081 -41.2824 20.5799 20.7025 0.0012 0.0027 -0.0081 -0.4062 53.2494 0.0260 -0.0859 277.1761 0.1130 -0.0873 -11.2754 0.0229 -0.0084 -18920.2324 -1608.5246 -126.7054 0.5107 0.3273 0.0021 -0.2054 0.1737 -0.1483 -3007.6002 -2464.6620 -294.2027 -0.3305 0.0742 -0.0148 0 -1095.0448005 3.857E-9 1.676E-5 -30.6924388,15.3006279,15.3918109,0.0008892,0.001976,-0.0060444 C01 [X(C13H10N4O5)] -0.0001528 1.2865493 0.0010031 @ -0.000008814 -0.000037202 0.000045999 -0.000004510 -0.000018302 0.000003738 0.000004548 -0.000015612 -0.000000920 0.000016845 -0.000013547 0.000003559 -0.000014247 -0.000013490 -0.000001087 0.000008828 -0.000005170 0.000023748 -0.000010002 -0.000000084 0.000024254 -0.000012459 0.000034032 -0.000010053 0.000011468 0.000032805 0.000003153 0.000000203 -0.000005658 0.000006189 0.000002235 -0.000005102 0.000006058 0.000007541 0.000010995 -0.000000382 -0.000009916 0.000010432 -0.000000626 0.000014760 -0.000021158 0.000001173 -0.000014536 -0.000021871 -0.000001929 -0.000002925 0.000011871 0.000000830 0.000007798 0.000006900 0.000000803 -0.000001508 0.000046753 -0.000114438 -0.000004552 -0.000002995 0.000000553 0.000004139 -0.000003661 -0.000000299 -0.000004342 -0.000005658 -0.000000058 0.000005294 -0.000004599 0.000000279 -0.000000753 0.000007277 0.000000852 0.000000733 0.000006739 0.000000491 -0.000003789 -0.000000524 0.000004371 0.000004439 -0.000001027 0.000004340 0.000002309 0.000000383 -0.000000477 0.000001086 0.000001993 -0.000000515 -0.000007348 0.000002591 0.000000092 0.000007316 0.000002716 0.000000293 0.000002811 0.000000066 0.000000044 -0.000002648 0.000000107 -0.000000036 292.1628999999998 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000237811 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H10N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1628999999998 0 1 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17090.inp" -scrdir="/scratch/" chk=000237811-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 000237811 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 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 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| 0.000114 0.000017 0.002042 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.693415e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.8833299570 240 568 240 78 78 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 32 32 32 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 0 292.1628999999998 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.709377 0.000000 7.709520 14.302954 0.000000 7.115866 2.280354 12.780135 0.000000 7.115949 12.780110 2.280346 11.055866 0.000000 2.358668 6.042055 8.359390 4.993010 7.122241 0.000000 2.358696 8.359405 6.042055 7.122302 4.992998 2.333301 0.000000 6.748511 1.289589 13.072275 1.292477 11.509758 4.897720 7.182870 0.000000 6.748626 13.072266 1.289588 11.509777 1.292476 7.182838 4.897712 11.831208 0.000000 2.976056 4.813568 9.748798 4.173687 8.542370 1.420430 3.706996 3.783228 8.588444 0.000000 2.976152 9.748818 4.813579 8.542438 4.173697 3.707014 1.420437 8.588483 3.783234 5.024750 0.000000 4.371947 3.639781 10.678796 2.756698 9.246969 2.417455 4.720832 2.481467 9.461953 1.417174 6.116904 0.000000 4.372029 10.678798 3.639787 9.247010 2.756708 4.720808 2.417444 9.461968 2.481470 6.116869 1.417174 7.046703 0.000000 5.341805 2.381108 12.043849 2.383326 10.649934 3.708558 6.040848 1.486031 10.839981 2.433818 7.408821 1.407019 8.405410 0.000000 5.341934 12.043859 2.381114 10.649978 2.383332 6.040844 3.708557 10.840004 1.486033 7.408808 2.433823 8.405423 1.407019 9.745171 0.000000 2.888250 5.032065 10.378147 5.017065 9.426114 2.507212 4.441351 4.287917 9.302317 1.424145 5.565098 2.454820 6.827477 2.801970 7.998912 0.000000 2.888433 10.378201 5.032076 9.426214 5.017073 4.441431 2.507240 9.302392 4.287921 5.565161 1.424148 6.827561 2.454817 7.998969 2.801971 5.759982 0.000000 1.263616 7.331758 7.331797 6.395991 6.395990 1.406909 1.406914 6.239519 6.239540 2.534163 2.534202 3.764206 3.764218 4.959736 4.959774 3.063378 3.063474 0.000000 5.331541 2.781539 12.584592 3.655562 11.392988 4.275571 6.546304 2.499125 11.438908 2.856641 7.815350 2.472287 8.962477 1.410638 10.228561 2.463936 8.169083 5.283289 0.000000 5.331715 12.584626 2.781550 11.393057 3.655566 6.546341 4.275583 11.438957 2.499128 7.815378 2.856647 8.962526 2.472284 10.228592 1.410638 8.169066 2.463938 5.283358 10.531768 0.000000 4.247317 4.189375 11.789297 4.793444 10.809460 3.776688 5.837260 3.775311 10.709969 2.450780 6.976234 2.820196 8.232976 2.410257 9.410038 1.411157 7.134116 4.470460 1.409794 9.560639 0.000000 4.247515 11.789351 4.189386 10.809553 4.793449 5.837333 3.776710 10.710042 3.775314 6.976297 2.450783 8.233056 2.820191 9.410096 2.410256 7.134128 1.411157 4.470553 9.560662 1.409795 8.490362 0.000000 4.922515 3.936926 10.473092 2.381578 8.858642 2.666363 4.740751 2.655133 9.217335 2.206478 6.160956 1.095412 6.899512 2.158049 8.296399 3.464483 7.066356 4.071885 3.445651 9.012530 3.914754 8.440135 0.000000 4.922553 10.473071 3.936926 8.858657 2.381587 4.740681 2.666336 9.217323 2.655134 6.160880 2.206476 6.899474 1.095412 8.296355 2.158047 7.066239 3.464480 4.071860 9.012453 3.445648 8.440027 3.914749 6.585077 0.000000 3.245217 6.093502 8.214471 4.685515 6.738776 1.022454 2.448704 4.858123 6.978802 2.066968 3.864417 2.508540 4.609113 3.911432 5.997992 3.378916 4.861969 2.092221 4.760777 6.709013 4.517722 6.198760 2.308976 4.393498 0.000000 3.245228 8.214515 6.093455 6.738860 4.685460 2.448688 1.022454 6.978858 4.858071 3.864397 2.066959 4.609144 2.508498 5.998014 3.911393 4.861898 3.378927 2.092214 6.708997 4.760753 6.198705 4.517717 4.393576 2.308913 2.121758 0.000000 2.166642 6.102314 9.861799 6.081494 9.131030 2.753427 4.167957 5.378701 8.864268 2.176321 5.081389 3.438916 6.433855 3.892797 7.486358 1.090853 5.035831 2.767462 3.453690 7.491373 2.184667 6.356069 4.367003 6.833867 3.754194 4.795497 0.000000 2.166865 9.861880 6.102322 9.131159 6.081502 4.168086 2.753469 8.864373 5.378703 5.081499 2.176324 6.433979 3.438914 7.486450 3.892797 5.035874 1.090851 2.767591 7.491422 3.453688 6.356090 2.184663 6.834022 4.367002 4.795614 3.754228 4.196168 0.000000 6.352601 2.448255 13.673828 3.987241 12.481620 5.366830 7.637190 2.704871 12.530760 3.948554 8.897789 3.451809 10.053794 2.173123 11.315078 3.464905 9.213502 6.364057 1.092244 11.595470 2.199958 10.595818 4.326935 10.101722 5.825904 7.796680 4.373272 8.498312 0.000000 6.352783 13.673862 2.448267 12.481687 3.987243 7.637228 5.366840 12.530809 2.704873 8.897822 3.948560 10.053843 3.451807 11.315111 2.173122 9.213494 3.464907 6.364130 11.595475 1.092244 10.595803 2.199958 10.101796 4.326933 7.796692 5.825877 8.498276 4.373268 12.653334 0.000000 4.669240 4.857932 12.356752 5.770083 11.535892 4.664032 6.543071 4.663134 11.336922 3.436718 7.560489 3.914790 8.883936 3.407671 9.978276 2.162986 7.527590 5.140980 2.168884 9.987870 1.094650 8.821982 5.009403 9.193814 5.487728 7.018865 2.502706 6.643471 2.536972 10.983527 0.000000 4.669459 12.356824 4.857941 11.536002 5.770086 6.543169 4.664059 11.337014 4.663134 7.560582 3.436721 8.884041 3.914784 9.978357 3.407668 7.527637 2.162986 5.141090 9.987919 2.168881 8.822012 1.094649 9.193943 5.009398 7.018941 5.487730 6.643492 2.502702 10.983567 2.536969 9.025454 0.000000 C13H10N4O5 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 0 292.1628999999998 AuxInfo=1/0/N:21,22,16,17,19,20,12,13,10,11,14,15,18,6,7,8,9,1,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:32O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6;s7;s10;s11;s8s12;s9s13;s10;s11;s1s6s7;s14;s15;s16s19;s17s20;s12;s13;s6;s7;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8262433 0.0828104 0.0752668 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 8922 LenP2D= 28672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.51D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 219 219 219 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1094.37853736340 -1094.47420096540 -0.095663602000 -1094.36916140162 0.105039563782 -1091.56861553821 2.800545863407 -1091.56854226232 0.000073275884 -1089.01536651513 2.553175747194 -1090.46613128664 -1.450764771511 -1054.80729137414 35.658839912498 -1090.59983085842 -35.792539484279 -1081.98755875421 8.612272104215 -1094.43810001873 -12.450541264517 -1093.94717595755 0.490924061180 -1094.44868019555 -0.501504238009 -1094.95003399364 -0.501353798082 -1094.77816067941 0.171873314229 -1094.92932757509 -0.151166895687 -1095.02031832032 -0.090990745222 -1095.03623856205 -0.015920241732 -1095.04412912528 -0.007890563234 -1095.04475017751 -0.000621052227 -1095.04479743297 -0.000047255460 -1095.04480028502 -0.000002852055 -1095.04480047876 -0.000000193737 -1095.04480052901 -0.000000050246 -1095.04480053510 -0.000000006090 -1095.04480054080 -0.000000005705 -1095.04480054582 -0.000000005014 -1095.04480054768 -0.000000001865 -1095.04480054830 -0.000000000621 -1095.04480054839 -0.000000000088 -1095.04480054841 -0.000000000014 -1095.04480055 31 1.090212505754e+03 -5.700387969104e+03 1.944247332844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206101. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 9.24D+02 1.87D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.15D+03 9.36D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.53D+00 1.19D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 2.13D-03 4.62D-03. 91 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 4.18D-07 7.02D-05. 28 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 3.13D-11 5.68D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.01D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.951 0.000 213.209 0.000 0.021 70.552 652.876 -0.001 555.567 -0.001 0.095 103.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386S Tue Jan 9 16:36:27 2018 -18.81078 -18.81078 -18.81032 -18.81032 -18.77577 -14.22125 -14.22125 -14.08369 -14.08368 -10.07732 -9.99963 -9.99962 -9.98937 -9.98937 -9.95267 -9.95266 -9.94469 -9.94469 -9.94428 -9.94428 -9.94045 -9.94044 -1.11985 -1.11984 -1.00816 -0.96458 -0.96457 -0.91595 -0.89824 -0.82908 -0.82132 -0.75678 -0.74785 -0.73137 -0.71112 -0.65887 -0.65793 -0.63826 -0.59568 -0.59410 -0.57855 -0.54718 -0.53576 -0.52273 -0.51418 -0.48590 -0.47864 -0.47858 -0.47046 -0.46875 -0.46051 -0.46037 -0.45762 -0.44203 -0.43316 -0.42986 -0.42282 -0.42021 -0.39913 -0.38788 -0.37022 -0.36532 -0.36352 -0.35351 -0.35295 -0.32260 -0.30432 -0.27909 -0.27892 -0.26967 -0.26951 -0.26711 -0.26705 -0.25472 -0.24862 -0.24858 -0.24403 -0.22670 -0.14823 -0.14816 -0.08730 -0.06923 -0.06229 -0.05111 -0.01512 -0.01300 0.03582 0.03725 0.05430 0.07042 0.07247 0.08920 0.09575 0.09866 0.11821 0.11822 0.12066 0.12586 0.12790 0.13897 0.14643 0.15506 0.15610 0.16583 0.18164 0.19305 0.20011 0.21257 0.21704 0.22040 0.22629 0.23398 0.24129 0.24762 0.24838 0.25822 0.26850 0.27104 0.27816 0.29312 0.29697 0.29830 0.30057 0.30474 0.30475 0.30697 0.31820 0.32935 0.33088 0.34178 0.34668 0.35213 0.36341 0.36489 0.36813 0.37276 0.37304 0.37395 0.38097 0.38624 0.38704 0.40722 0.41969 0.43314 0.43827 0.44513 0.45748 0.47186 0.47670 0.49118 0.49684 0.50396 0.52475 0.52786 0.53007 0.53964 0.54333 0.54876 0.55615 0.58226 0.58252 0.60005 0.60461 0.61328 0.62361 0.62765 0.63658 0.64446 0.65454 0.66518 0.66652 0.67431 0.67995 0.71767 0.72518 0.74799 0.75855 0.76812 0.77547 0.78065 0.80855 0.81130 0.83230 0.84492 0.84514 0.88169 0.89529 0.91681 0.92032 0.92601 0.94561 0.95720 0.98720 0.99911 1.02153 1.02286 1.05878 1.06659 1.08375 1.10438 1.11385 1.16748 1.18036 1.24432 1.26987 1.28140 1.33889 1.35668 1.36497 1.36596 1.42004 1.46838 1.48067 1.53741 1.54006 1.70046 1.73692 1.74392 22.21774 22.27322 22.37256 22.52085 22.52202 22.52528 22.53168 22.60746 22.60825 22.65346 22.65617 22.73346 22.73890 31.33100 31.33324 31.43268 31.48804 41.43805 41.43858 41.51833 41.54371 41.54519 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 O O O O O N N 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 -0.279421 -0.198614 -0.198613 -0.209934 -0.209934 -0.509269 -0.509269 0.019138 0.019137 0.527978 0.527993 -0.596073 -0.596075 0.427978 0.427978 -0.339292 -0.339306 0.285786 -0.388470 -0.388471 -0.170097 -0.170081 0.279434 0.279432 0.305683 0.305681 0.317115 0.317105 0.289430 0.289431 0.241809 0.241810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N N C C C C C C C C C C C C C -0.279421 -0.198614 -0.198613 -0.209934 -0.209934 -0.203587 -0.203588 0.019138 0.019137 0.527978 0.527993 -0.316639 -0.316643 0.427978 0.427978 -0.022177 -0.022201 0.285786 -0.099040 -0.099039 0.071711 0.071729 0.00000 1.47800326e-04 -1.28654976e+00 7.19741025e-04 3.63950713e+02 -3.38680256e-04 2.13209302e+02 -1.36212985e-04 2.08660752e-02 7.05523553e+01 -0.0006 -0.0002 0.0005 3.5087 6.4566 12.3305 22.9410 30.8434 49.2632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8101 29.9243 49.2632 53.5989 65.6761 70.6273 83.7244 129.8234 160.6717 168.8240 169.9666 228.8278 233.4068 237.2105 270.9718 324.0246 353.2786 401.1056 406.1972 426.4693 427.3365 457.6033 492.7173 522.9926 533.3550 534.8565 555.7386 630.6732 633.8204 650.5747 673.7310 682.4531 684.7359 699.4692 705.9573 709.4281 745.5755 777.2388 788.5462 819.6936 820.9101 894.2176 905.8143 911.7354 913.4670 950.0828 951.2470 983.4498 984.7099 1008.4325 1009.3446 1033.2729 1085.5894 1085.8584 1090.9838 1092.2870 1176.8620 1178.2148 1182.5226 1216.7439 1216.7825 1246.9567 1266.1267 1302.1100 1312.8341 1366.6545 1373.1802 1380.4364 1388.5716 1434.0290 1438.1426 1480.7741 1488.1148 1515.5093 1522.5437 1593.5762 1596.7946 1623.7188 1625.1694 1657.3553 3149.4409 3149.5223 3156.2690 3156.3365 3192.2259 3192.2698 3201.5255 3201.8059 3519.6382 3532.0453 6.2363 7.4368 9.6747 11.3141 9.3330 9.5260 4.8462 8.9941 9.2716 5.5579 5.2409 8.8561 2.7322 4.0078 7.6047 9.9837 6.6507 8.5130 9.2771 2.9708 3.3250 1.6737 8.1042 6.7067 7.1492 4.3794 3.8302 1.2466 6.9340 7.7746 9.6240 2.3666 2.4723 7.8064 5.6388 6.2813 11.0904 6.7338 9.8697 1.3736 1.3712 5.8202 5.5777 1.6226 1.6193 1.3643 1.3630 6.0047 6.2304 1.3346 1.3318 5.1639 1.8335 1.8648 1.5586 1.5762 1.2811 1.1534 2.3316 7.4110 5.2051 2.1556 1.6544 1.5322 1.9821 4.0591 8.7467 8.6930 6.4487 4.1829 3.7551 2.8798 2.7690 2.0797 2.2779 5.1273 5.9076 7.0308 6.2389 3.8749 1.0921 1.0921 1.0898 1.0898 1.0942 1.0942 1.0961 1.0959 1.0770 1.0760 0.0019 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