Gaussian 09 GINC-KIMIK2032 CBGUSER 000190262 EM64L-G09RevD.01 23-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 278.2190999999998 0 1 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9848.inp" -scrdir="/scratch/" chk=000190262.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 000190262 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 8 20 11 20 6 6 12 8 9 10 21 22 14 23 15 24 13 16 13 17 25 18 27 18 28 19 26 19 29 31 30 1.6245 1.4864 1.3217 1.4117 1.3743 1.2191 1.2188 1.4862 1.4986 1.403 1.402 1.1042 1.1058 1.3971 1.0884 1.3977 1.0917 1.3957 1.4009 1.4015 1.4018 1.0949 1.3994 1.0893 1.3982 1.0896 1.3972 1.0924 1.3995 1.0962 1.0891 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 4 4 5 8 8 9 2 2 2 7 7 21 7 7 14 7 7 15 3 3 13 6 6 13 11 11 12 9 9 18 10 10 18 11 11 19 12 12 19 14 14 15 16 16 17 1 1 2 2 3 6 6 6 7 7 7 8 8 8 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 20 20 5 12 12 9 10 10 7 21 22 21 22 22 14 23 23 15 24 24 13 16 16 13 17 17 12 25 25 18 27 27 18 28 28 19 26 26 19 29 29 15 31 31 17 30 30 2 3 3 119.8955 118.265 125.1645 117.3538 117.4813 119.4954 120.3231 120.1753 104.1634 107.8443 106.844 114.1 112.9064 110.4071 119.6805 120.5249 119.7946 119.7929 119.8017 120.3978 115.3969 120.9941 123.4126 118.8981 119.3779 121.7233 116.7964 121.715 121.4884 120.216 119.8351 119.9484 120.1255 119.7935 120.081 118.0043 120.816 121.1785 119.4205 119.7879 120.7915 120.0059 119.9697 120.0242 120.6371 119.7038 119.6588 121.7271 126.7475 111.5243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 8 8 20 20 11 11 4 4 5 5 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 23 23 7 7 24 24 3 3 16 16 3 3 13 13 6 6 17 17 6 6 13 13 9 9 27 27 10 10 28 28 11 11 26 26 12 12 29 29 2 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 20 20 11 11 20 20 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 21 22 1 3 13 16 1 2 13 17 13 17 2 21 22 2 21 22 14 23 14 23 15 24 15 24 18 27 18 27 18 28 18 28 12 25 12 25 19 26 19 26 11 25 11 25 19 29 19 29 15 31 15 31 14 31 14 31 17 30 17 30 16 30 16 30 175.0538 53.4762 -65.2219 178.6252 -1.0257 -120.3002 64.6246 0.2867 179.9161 178.7296 -0.9897 -1.4887 178.792 -141.8729 -24.5438 102.5916 39.0333 156.3624 -76.5022 -178.4791 1.433 0.6161 -179.4718 178.9547 -2.0408 -0.1329 178.8715 -0.5904 179.6568 179.4968 -0.256 -0.3784 179.6126 -179.3768 0.6141 -174.1583 5.6738 0.7839 -179.384 174.43 -5.9761 -0.2392 179.3548 179.3936 -0.4389 -0.894 179.2735 -179.8144 0.3108 0.4745 -179.4002 0.0821 -179.7655 179.8348 -0.0129 0.4051 -179.7473 -179.5859 0.2617 -0.225 179.5788 -179.8174 -0.0136 0.109 -179.6948 179.9825 0.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8691 LenP2D= 27621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.66D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00347 0.00548 0.00688 0.01303 0.01594 0.01628 0.01676 0.02044 0.02067 0.02085 0.02090 0.02096 0.02102 0.02106 0.02108 0.02112 0.02116 0.02118 0.02125 0.02151 0.02223 0.02252 0.02588 0.06709 0.06940 0.09353 0.09747 0.11248 0.12667 0.15260 0.15712 0.15916 0.15957 0.15997 0.16002 0.16007 0.16015 0.16052 0.18960 0.21130 0.21685 0.22055 0.22259 0.22504 0.23246 0.23467 0.24329 0.24773 0.25001 0.25054 0.25313 0.26191 0.27592 0.29399 0.31578 0.33043 0.33347 0.34084 0.34164 0.34431 0.34541 0.34580 0.34858 0.34882 0.34903 0.34926 0.35324 0.39161 0.40988 0.41715 0.41860 0.42596 0.43400 0.44421 0.45031 0.45479 0.45626 0.45776 0.45871 0.46122 0.47624 0.47814 0.52447 0.62240 0.71049 0.95800 RFO step: Lambda=-1.53495181D-08. 1 2 3 0.00759227 0.00002703 0.00000000 0.00001604 0.00000006 0.00000006 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 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 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 3.17641 2.89958 2.57149 2.69337 2.67575 2.43876 2.44007 2.80671 2.83981 2.67876 2.68001 2.08334 2.08433 2.66895 2.07272 2.66724 2.07229 2.65158 2.66910 2.66630 2.66665 2.06412 2.67252 2.06987 2.67380 2.06983 2.67007 2.06465 2.66544 2.06480 2.07046 2.06753 2.10206 2.12580 2.16747 2.05751 2.05821 2.10197 2.10068 2.08053 1.86533 1.87167 1.86269 1.97224 1.97343 1.91174 2.10256 2.08839 2.09222 2.10214 2.08773 2.09329 2.02768 2.12206 2.13025 2.06600 2.07969 2.13749 2.05081 2.12568 2.10669 2.09399 2.09374 2.09545 2.09460 2.09359 2.09500 2.07325 2.09924 2.11070 2.06492 2.08697 2.13129 2.09256 2.09538 2.09525 2.10959 2.08371 2.08989 2.14728 2.21681 1.91900 -3.13210 1.03149 -1.01596 3.08988 -0.03751 -2.22611 0.99967 0.06035 -3.09615 3.12959 -0.01258 -0.01209 3.12893 -1.67704 0.37763 2.56179 1.46595 -2.76256 -0.57840 -3.14097 0.00525 -0.00077 -3.13773 -3.14002 -0.00654 0.00296 3.13644 -0.00082 3.14067 3.13613 -0.00556 -0.00356 3.14003 -3.13701 0.00658 -3.06248 0.08041 -0.00550 3.13739 3.06367 -0.08024 0.01123 -3.13268 3.13689 -0.00598 -0.00411 3.13620 -3.13342 0.00361 0.00757 -3.13858 0.00024 3.14076 -3.14125 -0.00074 0.00194 -3.13858 3.14153 0.00102 -0.00751 3.13722 3.13641 -0.00204 -0.00157 3.13688 -3.13847 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 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0.00000 -0.00004 -0.00005 0.00003 0.00002 0.00025 -0.00011 -0.00014 0.00489 0.00515 0.00522 -0.00179 -0.00185 0.00282 0.00252 0.00015 0.00022 -0.00040 -0.00016 -0.00024 0.00000 -0.00911 -0.00885 -0.00917 -0.00918 -0.00891 -0.00923 0.00006 -0.00080 0.00013 -0.00074 0.00034 0.00018 0.00028 0.00012 -0.00045 -0.00026 0.00042 0.00061 -0.00036 -0.00028 -0.00020 -0.00012 -0.00038 0.00000 -0.00010 0.00028 0.00019 0.00034 -0.00015 0.00000 0.00043 0.00005 0.00018 -0.00020 -0.00025 -0.00025 0.00000 0.00000 0.00036 0.00015 0.00017 -0.00004 0.00004 0.00026 -0.00004 0.00017 0.00034 0.00013 0.00018 -0.00003 -0.00026 -0.00005 -0.00027 -0.00006 -0.00020 -0.00017 0.00003 0.00006 0.00013 0.00000 0.00000 -0.00009 0.00008 0.00001 0.00007 -0.00006 0.00006 0.00007 -0.00003 -0.00008 -0.00003 -0.00005 -0.00003 0.00009 0.00003 -0.00002 -0.00017 0.00001 0.00012 -0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00007 -0.00038 -0.00006 0.00006 -0.00001 0.00005 0.00001 -0.00006 0.00027 0.00039 -0.00029 -0.00061 0.00037 -0.00009 0.00012 0.00001 -0.00013 -0.00004 0.00001 0.00003 0.00025 -0.00026 0.00004 0.00002 0.00005 -0.00007 -0.00001 0.00004 -0.00003 -0.00012 0.00007 0.00005 0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00005 -0.00005 0.00000 0.00007 0.00000 -0.00006 -0.00003 -0.00001 0.00004 0.00019 -0.00004 -0.00015 0.00375 0.00412 0.00417 -0.00165 -0.00158 0.00174 0.00136 0.00100 0.00093 -0.00046 -0.00021 -0.00023 0.00001 -0.01233 -0.01203 -0.01236 -0.01230 -0.01200 -0.01232 0.00015 -0.00079 0.00011 -0.00083 0.00028 0.00016 0.00032 0.00019 -0.00040 -0.00035 0.00054 0.00059 -0.00047 -0.00031 -0.00034 -0.00019 -0.00042 -0.00005 -0.00005 0.00032 0.00026 0.00042 -0.00016 0.00000 0.00039 0.00003 0.00014 -0.00022 -0.00028 -0.00022 -0.00002 0.00003 0.00025 0.00007 0.00021 0.00003 0.00018 0.00036 0.00003 0.00021 0.00028 0.00014 0.00012 -0.00002 -0.00019 -0.00005 -0.00025 -0.00010 3.17622 2.89941 2.57152 2.69343 2.67588 2.43875 2.44007 2.80662 2.83989 2.67877 2.68008 2.08328 2.08440 2.66902 2.07268 2.66715 2.07226 2.65153 2.66907 2.66639 2.66669 2.06410 2.67236 2.06988 2.67392 2.06981 2.67002 2.06467 2.66546 2.06479 2.07046 2.06753 2.10199 2.12542 2.16741 2.05757 2.05820 2.10202 2.10070 2.08047 1.86560 1.87206 1.86240 1.97163 1.97380 1.91165 2.10269 2.08839 2.09210 2.10209 2.08775 2.09332 2.02793 2.12179 2.13029 2.06602 2.07974 2.13742 2.05081 2.12572 2.10666 2.09386 2.09382 2.09551 2.09463 2.09359 2.09496 2.07326 2.09920 2.11072 2.06496 2.08693 2.13129 2.09262 2.09538 2.09518 2.10956 2.08369 2.08993 2.14747 2.21676 1.91886 -3.12835 1.03560 -1.01178 3.08823 -0.03909 -2.22436 1.00103 0.06135 -3.09523 3.12913 -0.01279 -0.01232 3.12894 -1.68938 0.36560 2.54943 1.45365 -2.77456 -0.59072 -3.14083 0.00446 -0.00065 -3.13856 -3.13973 -0.00638 0.00328 3.13663 -0.00122 3.14032 3.13667 -0.00498 -0.00402 3.13972 -3.13735 0.00639 -3.06290 0.08036 -0.00554 3.13771 3.06393 -0.07982 0.01107 -3.13268 3.13728 -0.00595 -0.00397 3.13598 -3.13370 0.00338 0.00755 -3.13855 0.00049 3.14083 -3.14104 -0.00071 0.00212 -3.13822 3.14156 0.00122 -0.00723 3.13736 3.13654 -0.00206 -0.00176 3.13683 -3.13872 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.029316 0.007592 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.983348e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 8 20 11 20 6 6 12 8 9 10 21 22 14 23 15 24 13 16 13 17 25 18 27 18 28 19 26 19 29 31 30 1.6809 1.5344 1.3608 1.4253 1.4159 1.2905 1.2912 1.4852 1.5028 1.4175 1.4182 1.1025 1.103 1.4123 1.0968 1.4114 1.0966 1.4032 1.4124 1.4109 1.4111 1.0923 1.4142 1.0953 1.4149 1.0953 1.4129 1.0926 1.4105 1.0926 1.0956 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 4 4 5 8 8 9 2 2 2 7 7 21 7 7 14 7 7 15 3 3 13 6 6 13 11 11 12 9 9 18 10 10 18 11 11 19 12 12 19 14 14 15 16 16 17 1 1 2 2 3 6 6 6 7 7 7 8 8 8 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 20 20 5 12 12 9 10 10 7 21 22 21 22 22 14 23 23 15 24 24 13 16 16 13 17 17 12 25 25 18 27 27 18 28 28 19 26 26 19 29 29 15 31 31 17 30 30 2 3 3 120.4394 121.7992 124.1867 117.8866 117.9267 120.4342 120.3604 119.2054 106.8757 107.239 106.7243 113.0009 113.0692 109.5344 120.468 119.6558 119.8756 120.4435 119.6184 119.9364 116.1775 121.5848 122.0545 118.3729 119.1577 122.4693 117.5029 121.7927 120.7044 119.9765 119.9627 120.0607 120.0116 119.9537 120.0346 118.7883 120.2775 120.9341 118.311 119.5747 122.1138 119.8946 120.0566 120.0488 120.8705 119.3875 119.7418 123.03 127.0136 109.9506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 8 8 20 20 11 11 4 4 5 5 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 23 23 7 7 24 24 3 3 16 16 3 3 13 13 6 6 17 17 6 6 13 13 9 9 27 27 10 10 28 28 11 11 26 26 12 12 29 2 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 20 20 11 11 20 20 12 12 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 7 21 22 1 3 13 16 1 2 13 17 13 17 2 21 22 2 21 22 14 23 14 23 15 24 15 24 18 27 18 27 18 28 18 28 12 25 12 25 19 26 19 26 11 25 11 25 19 29 19 29 15 31 15 31 14 31 14 31 17 30 17 30 16 30 16 -179.4561 59.0997 -58.21 177.0371 -2.1492 -127.5465 57.2769 3.4577 -177.3966 179.3123 -0.7205 -0.6926 179.2746 -96.0876 21.6367 146.7796 83.9927 -158.283 -33.1402 -179.9646 0.3007 -0.0439 -179.7787 -179.9098 -0.3746 0.1695 179.7047 -0.0471 179.9472 179.6871 -0.3186 -0.2039 179.9106 -179.7375 0.3769 -175.467 4.6073 -0.315 179.7593 175.5355 -4.5972 0.6434 -179.4892 179.7307 -0.3427 -0.2353 179.6912 -179.5319 0.2067 0.4339 -179.8275 0.0137 179.9521 -179.9805 -0.0422 0.1112 -179.8272 179.9966 0.0583 -0.4302 179.7494 179.7033 -0.1171 -0.0897 179.73 -179.8213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 278.2190999999998 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.577672 0.000000 2.683113 2.228987 0.000000 7.072030 8.003774 5.920419 0.000000 6.452495 6.844149 4.957275 2.164122 0.000000 6.184091 6.904661 4.857889 1.219134 1.218838 0.000000 4.911659 2.354833 4.025093 9.702735 8.270750 8.539857 0.000000 3.954532 1.486428 2.566922 8.223019 6.863725 7.072062 1.498561 0.000000 6.114890 3.585476 4.967315 10.555489 9.139918 9.409234 1.403032 2.506902 0.000000 4.994658 2.727177 4.770999 10.374438 8.894139 9.203769 1.401993 2.516492 2.431365 0.000000 3.015283 3.536197 1.411706 4.697101 4.121778 3.747483 5.436234 3.971855 6.340427 6.151109 0.000000 4.934119 5.766225 3.646670 2.315205 2.316507 1.486210 7.549518 6.058767 8.426225 8.243947 2.382423 0.000000 4.010840 4.453326 2.372994 3.571106 2.729981 2.487194 6.174969 4.691520 7.089629 6.861196 1.395731 1.401489 0.000000 7.172800 4.692418 6.297799 11.918941 10.451071 10.761030 2.421058 3.789943 1.397082 2.799553 7.686759 9.792477 8.441537 0.000000 6.246383 4.075811 6.144849 11.761463 10.241003 10.584785 2.422080 3.797633 2.801699 1.397708 7.531888 9.637827 8.252771 2.422855 0.000000 3.208244 4.272524 2.447900 4.961517 4.972441 4.286392 6.262107 4.881485 7.085454 6.978717 1.400898 2.800216 2.462516 8.406476 8.315483 0.000000 5.074467 6.271010 4.175886 2.737660 3.576329 2.493596 8.193108 6.715734 9.030383 8.907750 2.768398 1.401821 2.448541 10.399058 10.293028 2.429801 0.000000 7.230690 4.889904 6.798498 12.471834 10.950955 11.295078 2.796099 4.294469 2.424421 2.422882 8.207774 10.337250 8.955629 1.399360 1.398228 8.952972 10.970901 0.000000 4.318697 5.632164 3.702441 4.136025 4.734194 3.776784 7.622085 6.208290 8.426339 8.340425 2.398517 2.418927 2.826366 9.765344 9.690220 1.397229 1.399530 10.335743 0.000000 1.624539 1.321726 1.374254 6.894266 5.954340 5.857794 3.612647 2.432050 4.759740 4.026599 2.391422 4.633630 3.417040 5.948271 5.380654 3.067786 5.038494 6.208594 4.389891 0.000000 4.238529 2.105872 2.421576 8.001212 6.808466 6.903218 2.194621 1.104224 2.690493 3.431720 3.714878 5.818377 4.537836 4.073781 4.595692 4.471520 6.353873 4.852069 5.773965 2.674376 0.000000 4.260231 2.093964 2.590751 7.696443 6.135660 6.503416 2.181351 1.105751 3.151840 2.979800 3.886518 5.672640 4.279980 4.376472 4.258365 5.032024 6.531415 4.823559 6.253493 2.737840 1.814798 0.000000 6.406094 3.957598 4.886871 10.263952 8.923733 9.152992 2.168979 2.718677 1.088436 3.420426 6.171246 8.175821 6.903760 2.155856 3.890101 6.865466 8.740794 3.408775 8.149394 4.948468 2.471211 3.322356 0.000000 4.331830 2.438672 4.511000 9.918142 8.460623 8.761903 2.163057 2.723544 3.418725 1.091715 5.805708 7.825115 6.467325 3.891194 2.165559 6.652181 8.499395 3.414554 7.974880 3.593632 3.753956 3.018840 4.320744 0.000000 4.394719 4.411170 2.601864 3.924409 2.445499 2.716591 5.884779 4.456138 6.817194 6.524879 2.180290 2.183131 1.094921 8.133479 7.893723 3.454831 3.444823 8.607814 3.921254 3.602001 4.463317 3.811128 6.683109 6.131275 0.000000 2.995825 4.063264 2.703472 6.034744 6.040729 5.378683 6.026874 4.784670 6.791812 6.723242 2.173406 3.892482 3.445463 8.051502 7.991164 1.092374 3.425643 8.585087 2.173907 2.975256 4.325166 5.169637 6.596186 6.453414 4.348210 0.000000 8.124837 5.651491 7.105926 12.638561 11.189736 11.496378 3.408625 4.662136 2.156975 3.888817 8.462637 10.537000 9.215857 1.089266 3.409501 9.136825 11.118271 2.160233 10.472417 6.862365 4.766770 5.234318 2.479837 4.980456 8.921188 8.759406 0.000000 6.622526 4.722279 6.861442 12.371639 10.837653 11.199984 3.409126 4.671909 3.891257 2.157349 8.208871 10.278261 8.904715 3.410860 1.089576 8.984636 10.938900 2.160885 10.344690 5.968465 5.545530 5.057421 4.979643 2.491524 8.528197 8.657368 4.309998 0.000000 6.050630 7.361324 5.271413 2.425992 3.905363 2.697486 9.286367 7.806386 10.107604 10.000406 3.864512 2.166463 3.434320 11.480920 11.386896 3.426305 1.096197 12.065775 2.175098 6.117257 7.425563 7.600184 9.789007 9.576604 4.341632 4.337746 12.184537 12.024077 0.000000 4.890880 6.374700 4.597866 4.798814 5.696218 4.651629 8.376848 7.019646 9.132774 9.088323 3.393816 3.408824 3.918704 10.444160 10.403258 2.158274 2.159859 11.022983 1.092376 5.148814 6.528485 7.174426 8.835133 8.736964 5.013580 2.504087 11.120221 11.048673 2.501248 0.000000 8.215336 5.941419 7.883253 13.553410 12.009111 12.373193 3.885238 5.383580 3.410269 3.409565 9.291460 11.424262 10.041092 2.160356 2.159918 10.016969 12.055320 1.089140 11.403771 7.260440 5.921780 5.891177 4.305931 4.314362 9.679700 9.617801 2.487215 2.489322 13.150443 12.072296 0.000000 0.7355814 0.1156736 0.1083233 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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 0.74103 1.22738 0.97723 1.00904 1.07124 0.85548 1.80711 1.79796 1.79260 0.20952 0.21178 0.21286 0.81093 0.68066 0.61288 0.81555 0.72969 0.32750 1.13234 0.85928 0.95613 0.85510 1.08575 1.24976 1.11354 0.21752 0.42095 0.26210 1.13225 0.85940 0.94001 0.89741 1.03696 1.28535 1.14654 0.21484 0.46686 0.29236 1.13260 0.85893 0.98274 0.90690 0.94042 1.30950 1.09916 0.17396 0.40969 0.36520 1.13260 0.85893 0.98256 0.90605 1.29464 1.00423 1.05107 0.38382 0.22824 0.33704 1.15950 0.83052 0.90161 0.55895 0.99166 1.00238 0.98957 0.10203 0.15865 0.27134 1.17433 0.81398 0.75653 0.37822 0.88976 0.82380 0.90066 -0.16018 0.08844 -0.11612 1.17440 0.81402 0.74991 0.69107 0.91489 0.97834 0.70655 0.07739 0.23546 0.07740 1.17436 0.81404 0.75208 0.54082 0.92823 0.81050 0.89125 0.10556 0.23359 0.20011 1.17436 0.81401 0.75337 0.54813 0.93673 0.79724 0.89401 0.06131 0.20964 0.15589 1.17441 0.81398 0.77565 0.29126 0.73656 0.94435 0.86694 -0.10913 -0.13327 0.17327 1.17438 0.81397 0.77081 0.34243 0.88886 0.85628 0.84050 -0.16268 -0.08777 0.17877 1.17432 0.81402 0.75250 0.57460 0.91547 0.93168 0.79413 0.15753 0.19525 0.20799 1.17439 0.81413 0.75679 0.50512 0.92724 0.80240 0.89107 0.03476 0.19639 0.11785 1.17439 0.81411 0.75657 0.51012 0.92533 0.80085 0.89437 -0.00866 0.20898 0.14961 1.17438 0.81404 0.75967 0.52575 0.94236 0.90080 0.77906 0.09351 0.12723 0.21063 1.17436 0.81407 0.75543 0.56280 0.96973 0.88384 0.77117 0.16384 0.09292 0.18742 1.17440 0.81414 0.75698 0.51681 0.94626 0.79636 0.87583 0.14898 0.17000 0.03862 1.17438 0.81413 0.75714 0.52029 0.91578 0.92230 0.78502 -0.05972 0.11695 0.20474 1.17449 0.81401 0.80912 0.40535 0.81182 0.80423 0.90629 0.15358 0.22050 0.11325 0.51194 0.24264 0.51092 0.24089 0.51978 0.24092 0.51424 0.22539 0.50109 0.19308 0.50949 0.20757 0.51880 0.24761 0.51833 0.24622 0.50546 0.20676 0.51401 0.23910 0.51857 0.24579 3.2069 2.9792 -1.7541 4.7156 -125.3515 -120.2429 -128.9438 -18.4284 -11.7981 -6.7453 -0.5054 4.6032 -4.0977 -18.4284 -11.7981 -6.7453 211.0478 11.6286 -46.2457 -9.9144 72.0126 34.7927 16.9471 -4.6095 11.2283 -8.2068 -10616.1007 -842.5108 -1155.6179 -431.6876 -484.3336 -21.6160 -159.1548 -176.2487 -189.9238 -2006.3877 -1963.8449 -341.7117 -243.6342 -108.6786 12.3452 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 0 278.2190999999998 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677799 0.000000 2.774146 2.274092 0.000000 7.409979 8.211712 6.025009 0.000000 6.760317 6.980868 4.996422 2.281536 0.000000 6.458846 7.037972 4.887110 1.290534 1.291232 0.000000 5.103349 2.439547 4.098364 9.794056 8.234832 8.550159 0.000000 4.097391 1.534391 2.621759 8.328419 6.869287 7.100299 1.502762 0.000000 5.885133 3.337548 4.971409 10.754050 9.323989 9.549071 1.417537 2.534921 0.000000 5.698947 3.221733 4.952960 10.379135 8.633922 9.102710 1.418200 2.534556 2.445930 0.000000 3.182508 3.622546 1.425270 4.785238 4.164223 3.762087 5.515801 4.027709 6.345785 6.349670 0.000000 5.187135 5.900577 3.687118 2.380016 2.381096 1.485249 7.606767 6.114774 8.522567 8.295352 2.405845 0.000000 4.257302 4.578481 2.400986 3.645317 2.762349 2.487654 6.220035 4.737695 7.187751 6.884529 1.403153 1.410943 0.000000 7.034677 4.546399 6.339500 12.114489 10.605189 10.893072 2.456510 3.833495 1.412345 2.825752 7.730754 9.900666 8.548575 0.000000 6.877368 4.460211 6.323843 11.781887 10.002749 10.502880 2.456001 3.832327 2.825114 1.411441 7.732796 9.704670 8.294070 2.448817 0.000000 3.316858 4.356455 2.476911 5.027612 5.023271 4.290086 6.398051 4.968569 7.030252 7.358308 1.412426 2.804865 2.463215 8.416840 8.691709 0.000000 5.302003 6.414063 4.239201 2.777939 3.653264 2.497910 8.305768 6.807082 9.084328 9.124244 2.816997 1.411133 2.473826 10.486165 10.519749 2.455817 0.000000 7.472688 5.006199 6.917536 12.585340 10.911810 11.325383 2.837737 4.340499 2.447604 2.447840 8.340237 10.432471 9.037458 1.414238 1.414915 9.161844 11.138850 0.000000 4.469792 5.742548 3.750647 4.187359 4.803222 3.782359 7.759574 6.302727 8.401558 8.693760 2.431766 2.422537 2.838010 9.797345 10.048071 1.412942 1.410490 10.546026 0.000000 1.680886 1.360775 1.415948 7.113618 6.122073 6.007315 3.727513 2.514298 4.592563 4.484420 2.482571 4.778713 3.559096 5.861665 5.775514 3.131345 5.180338 6.364945 4.485651 0.000000 4.396928 2.138317 2.532712 8.110500 6.820404 6.936580 2.183670 1.102454 2.692348 3.443697 3.805650 5.888024 4.598293 4.090633 4.619865 4.598768 6.466676 4.878272 5.900249 2.778750 0.000000 4.354262 2.131891 2.549442 7.716595 6.063290 6.449593 2.184911 1.102982 3.411334 2.734871 3.841183 5.637111 4.236030 4.596571 4.118368 5.012639 6.522133 4.879050 6.242300 2.764814 1.801432 0.000000 5.830309 3.468626 4.804794 10.534903 9.283131 9.385370 2.179691 2.742937 1.096834 3.440226 6.082008 8.281551 7.023330 2.177393 3.921939 6.601385 8.712484 3.440845 7.942915 4.540830 2.466879 3.725872 0.000000 5.490238 3.266746 4.769665 9.843300 8.009160 8.560295 2.179697 2.741316 3.439653 1.096609 6.088117 7.860015 6.460100 3.922352 2.177049 7.207594 8.785306 3.441291 8.482201 4.343068 3.777854 2.547445 4.346155 0.000000 4.668438 4.555780 2.632317 3.980919 2.431793 2.699639 5.904157 4.495859 6.990380 6.403646 2.185603 2.181214 1.092284 8.293336 7.803919 3.458459 3.459476 8.650302 3.930230 3.766302 4.505273 3.774344 6.965044 5.876887 0.000000 3.006292 4.119371 2.724615 6.099387 6.089460 5.382551 6.199536 4.885203 6.668147 7.245971 2.178242 3.897365 3.446987 8.019008 8.504599 1.092564 3.448756 8.847044 2.185684 2.987334 4.473908 5.163457 6.159038 7.225151 4.355355 0.000000 7.769703 5.380281 7.109077 12.890080 11.464687 11.696257 3.447411 4.710452 2.177086 3.921079 8.460426 10.659045 9.343804 1.095329 3.442082 9.032759 11.161540 2.179843 10.400407 6.645929 4.785943 5.541143 2.505752 5.017679 9.155319 8.553099 0.000000 7.515844 5.250989 7.084773 12.331184 10.459893 11.045062 3.447034 4.709179 3.920420 2.176156 8.464269 10.334655 8.927838 3.441777 1.095306 9.484182 11.218084 2.180154 10.817320 6.511046 5.576268 4.828005 5.017244 2.505585 8.357149 9.349333 4.347878 0.000000 6.280989 7.503452 5.330740 2.435776 3.977763 2.696444 9.390380 7.890110 10.159454 10.201815 3.909255 2.169601 3.451820 11.564078 11.600328 3.456939 1.092644 12.225123 2.195888 6.257884 7.529271 7.581757 9.764806 9.842016 4.344743 4.368610 12.226430 12.287837 0.000000 4.994815 6.468689 4.640459 4.850400 5.775959 4.666362 8.527768 7.114774 9.059726 9.521562 3.423175 3.418138 3.932078 10.440263 10.842559 2.170392 2.172014 11.259903 1.094087 5.219808 6.657184 7.163694 8.520233 9.371352 5.024312 2.511512 10.971638 11.644336 2.534228 0.000000 8.465387 6.062468 8.009606 13.668032 11.964985 12.404313 3.933379 5.436140 3.440667 3.440601 9.432963 11.525006 10.128246 2.180058 2.180583 10.239957 12.233326 1.095642 11.628669 7.423165 5.954312 5.954902 4.345915 4.346131 9.724520 9.897784 2.511666 2.511771 13.319995 12.327774 0.000000 0.6506674 0.1139758 0.1044944 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8627 LenP2D= 27330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1292.08180124824 -1292.22184225655 -0.140041008314 -1292.42528770530 -0.203445448744 -1292.40372326498 0.021564440312 -1292.42554748795 -0.021824222963 -1292.46648498108 -0.040937493139 -1292.47216351615 -0.005678535061 -1292.47255850433 -0.000394988182 -1292.47261009785 -0.000051593526 -1292.47261720291 -0.000007105052 -1292.47258257387 0.000034629039 -1292.47258254787 0.000000025996 -1292.47258286907 -0.000000321196 -1292.47258292192 -0.000000052858 -1292.47258301019 -0.000000088261 -1292.47258301974 -0.000000009556 -1292.47258302040 -0.000000000659 -1292.47258302048 -0.000000000079 -1292.47258302049 -0.000000000009 -1292.47258302 19 1.288601069555e+03 -6.064203014519e+03 1.968421892260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26170284e+00 1.17209810e+00 -6.90102736e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016778072 0.005576027 0.045164005 0.023625261 -0.003745706 -0.002413475 -0.004110966 -0.000139707 -0.017014149 -0.094470384 0.020210134 -0.000123822 0.043157221 -0.081708906 -0.031141402 0.042894671 0.052042361 0.026288515 -0.006478730 0.002544511 -0.007918347 0.001304791 -0.000807126 -0.001352400 -0.002673488 0.001290954 -0.003039931 -0.003863270 -0.005419586 0.006403628 -0.001015799 -0.003722114 -0.007350076 0.003149848 0.004832492 0.003730530 0.000723007 -0.003838434 -0.002672546 0.007781151 0.003748916 -0.007554388 0.002420809 -0.005104151 0.008187239 0.006403013 0.004436727 0.001260339 -0.014681163 0.000128337 -0.001382145 0.011176666 -0.000256042 -0.000502406 -0.005257212 0.008021309 0.003384566 -0.001451139 0.000146476 -0.002433936 0.002604912 -0.003017208 -0.003107384 -0.000487958 0.001052918 -0.002873087 -0.002860596 0.002718342 -0.003982479 -0.000995634 -0.000078202 0.001281770 -0.000844372 0.001819849 0.000027115 0.000497260 -0.000107664 -0.000905407 0.002705038 0.001861459 -0.002909994 0.001694748 -0.001855947 0.003113990 0.001810669 -0.001487383 -0.000668099 -0.000440646 0.001022460 0.000215513 0.004460363 -0.000165095 0.000288262 0.094470384 0.017523904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1292.49508097853 -1292.49515994834 -0.000078969816 -1292.49519993974 -0.000039991395 -1292.49519825601 0.000001683726 -1292.49520027453 -0.000002018520 -1292.49520014053 0.000000134005 -1292.49520046036 -0.000000319834 -1292.49520061448 -0.000000154121 -1292.49520061568 -0.000000001193 -1292.49520061589 -0.000000000219 -1292.49520061592 -0.000000000025 -1292.49520062 11 1.287311605485e+03 -6.000963934959e+03 1.937720044260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -88.066775 -18.852128 -18.835750 -18.809121 -18.809020 -14.219990 -10.069989 -10.011287 -9.990805 -9.981800 -9.953708 -9.952857 -9.950456 -9.949340 -9.934941 -9.925329 -9.924374 -9.924063 -9.922968 -9.922622 -7.668876 -5.692612 -5.685363 -5.679282 -1.118502 -1.052647 -0.987044 -0.963314 -0.832779 -0.797938 -0.757112 -0.744475 -0.723537 -0.702823 -0.691951 -0.660898 -0.644403 -0.620835 -0.581291 -0.564735 -0.550276 -0.531066 -0.512482 -0.492517 -0.480643 -0.477442 -0.475422 -0.471262 -0.454416 -0.441099 -0.436212 -0.426647 -0.421230 -0.409713 -0.392892 -0.390601 -0.380075 -0.374238 -0.369345 -0.360142 -0.344437 -0.339080 -0.330588 -0.318106 -0.316503 -0.305256 -0.278164 -0.273196 -0.265349 -0.259618 -0.247000 -0.244629 -0.243045 -0.230704 -0.207782 -0.147510 -0.089836 -0.071821 -0.068900 -0.058565 -0.053466 0.018203 0.026570 0.045502 0.062888 0.075738 0.079218 0.083546 0.101278 0.108603 0.111841 0.118390 0.119295 0.124813 0.127140 0.137107 0.141210 0.147161 0.154150 0.161255 0.181552 0.183153 0.200013 0.201232 0.205192 0.211350 0.224496 0.232332 0.241270 0.245384 0.256344 0.259988 0.272501 0.281724 0.285632 0.294626 0.297276 0.299828 0.304636 0.315408 0.318455 0.321680 0.332994 0.338563 0.340986 0.346342 0.349845 0.355182 0.358763 0.365942 0.372070 0.373754 0.383815 0.386213 0.391551 0.395464 0.400062 0.410775 0.411824 0.417335 0.438372 0.450291 0.458156 0.469804 0.482496 0.484752 0.499291 0.512827 0.523838 0.532128 0.544750 0.570524 0.571582 0.580700 0.593882 0.603730 0.607829 0.611992 0.623851 0.631732 0.641997 0.646354 0.647326 0.666362 0.693625 0.701356 0.712259 0.727342 0.738226 0.751427 0.781004 0.796153 0.815094 0.832158 0.851338 0.866583 0.890145 0.898109 0.903922 0.915226 0.931450 0.936111 0.947232 0.960564 0.996474 1.017621 1.025746 1.050007 1.074475 1.097124 1.121440 1.140491 1.152466 1.191241 1.228826 1.236592 1.273167 1.288560 1.316041 1.358270 1.426889 1.473548 1.535529 1.651409 1.706814 1.742299 5.116691 5.154686 5.176844 7.367947 22.217369 22.300444 22.346555 22.489300 22.502555 22.520077 22.535623 22.577448 22.599202 22.638472 22.641664 22.650870 22.728904 22.759833 31.332310 41.439152 41.466498 41.495898 41.546757 191.604025 121.096031 29.115119 29.115689 29.116717 29.116894 22.046849 15.959705 15.956920 15.954818 15.957793 15.953059 15.954613 15.954511 15.955692 15.954800 15.954994 15.955006 15.956116 15.955966 15.955985 18.390983 17.449276 17.462977 17.470094 2.498126 2.479137 2.707845 2.819031 1.624220 1.507786 1.888849 1.778969 1.718698 2.008927 1.608504 1.961304 1.808002 1.914691 1.621520 1.428274 1.630533 2.136071 1.838824 1.563341 1.155031 1.699293 1.622214 1.746191 1.431216 2.171417 1.740911 1.292796 1.539122 1.620584 1.380880 1.236612 1.544995 1.411560 1.566537 1.421673 1.411328 1.726322 1.726435 1.630280 1.567593 2.134953 2.208053 1.493121 2.382682 1.609634 2.587825 1.244099 1.159235 1.974684 1.915267 2.437337 1.946803 1.747465 1.631462 1.918628 1.435232 2.642968 2.336178 2.458711 2.051876 1.871945 1.623268 1.909398 1.514553 1.815574 1.438014 1.189442 1.371858 1.307522 1.339334 1.446506 1.885737 1.400107 1.570693 1.837562 2.656237 1.829164 1.824901 1.446422 1.238306 1.946541 1.383104 1.468295 1.704390 1.281055 1.572810 1.615461 1.489257 1.405602 1.551026 1.507784 1.375787 1.854670 1.602467 1.358085 1.844777 1.793834 1.399254 1.567365 1.688108 1.828118 1.892314 1.770314 1.991074 1.725244 1.899844 2.291789 1.781532 1.689963 1.755073 1.940706 2.046012 1.916409 1.915446 1.726363 1.730192 1.982042 2.017869 2.260009 1.971697 1.982154 2.003317 2.105985 2.612498 2.783442 2.340678 2.600778 2.454397 3.127834 2.172055 2.058548 2.872458 2.317254 2.267380 2.454030 2.486270 2.080804 2.352664 2.621285 2.440978 2.476666 2.818601 2.336114 2.373179 2.621465 2.615487 2.537827 2.344976 2.647986 2.871451 2.720252 2.827849 2.880444 2.919331 2.925233 2.905997 2.896598 2.920805 2.944682 2.945819 3.066661 2.997482 3.032418 2.769643 2.644914 2.829651 2.624608 2.603718 2.988869 2.653855 3.042420 2.688495 2.675249 2.923717 3.974921 2.948546 2.959681 4.857237 5.161599 5.337873 5.382238 13.853218 13.848411 13.926952 29.718365 57.407660 57.407707 57.390888 57.405666 57.409352 57.407108 57.406458 57.399244 57.395366 57.392380 57.393058 57.395175 57.383428 57.381305 80.066862 105.851807 105.846397 105.844432 105.838515 495.120579 1.287311605485D+03 PT8072.900S 2017-10-23T14:49:13.000+02:00 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 S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.109573 -0.152474 -0.271994 -0.179092 -0.179189 0.033798 0.450564 -0.419438 -0.450537 -0.344706 0.465977 0.384444 -0.517489 -0.220113 -0.225678 -0.327422 -0.375598 -0.238380 -0.151002 -0.212652 0.245426 0.248185 0.239298 0.260378 0.305832 0.282937 0.233588 0.235451 0.287783 0.246889 0.235642 0.00000 -14.21999 -10.06999 -10.01129 -9.99081 -9.98180 -9.95371 -9.95286 -9.95046 -9.94934 -9.93494 -9.92533 -9.92437 -9.92406 -9.92297 -9.92262 -7.66888 -5.69261 -5.68536 -5.67928 -1.11850 -1.05265 -0.98704 -0.96331 -0.83278 -0.79794 -0.75711 -0.74447 -0.72354 -0.70282 -0.69195 -0.66090 -0.64440 -0.62084 -0.58129 -0.56473 -0.55028 -0.53107 -0.51248 -0.49252 -0.48064 -0.47744 -0.47542 -0.47126 -0.45442 -0.44110 -0.43621 -0.42665 -0.42123 -0.40971 -0.39289 -0.39060 -0.38008 -0.37424 -0.36934 -0.36014 -0.34444 -0.33908 -0.33059 -0.31811 -0.31650 -0.30526 -0.27816 -0.27320 -0.26535 -0.25962 -0.24700 -0.24463 -0.24305 -0.23070 -0.20778 -0.14751 -0.08984 -0.07182 -0.06890 -0.05856 -0.05347 0.01820 0.02657 0.04550 0.06289 0.07574 0.07922 0.08355 0.10128 0.10860 0.11184 0.11839 0.11930 0.12481 0.12714 0.13711 0.14121 0.14716 0.15415 0.16126 0.18155 0.18315 0.20001 0.20123 0.20519 0.21135 0.22450 0.23233 0.24127 0.24538 0.25634 0.25999 0.27250 0.28172 0.28563 0.29463 0.29728 0.29983 0.30464 0.31541 0.31845 0.32168 0.33299 0.33856 0.34099 0.34634 0.34984 0.35518 0.35876 0.36594 0.37207 0.37375 0.38381 0.38621 0.39155 0.39546 0.40006 0.41077 0.41182 0.41733 0.43837 0.45029 0.45816 0.46980 0.48250 0.48475 0.49929 0.51283 0.52384 0.53213 0.54475 0.57052 0.57158 0.58070 0.59388 0.60373 0.60783 0.61199 0.62385 0.63173 0.64200 0.64635 0.64733 0.66636 0.69363 0.70136 0.71226 0.72734 0.73823 0.75143 0.78100 0.79615 0.81509 0.83216 0.85134 0.86658 0.89014 0.89811 0.90392 0.91523 0.93145 0.93611 0.94723 0.96056 0.99647 1.01762 1.02575 1.05001 1.07447 1.09712 1.12144 1.14049 1.15247 1.19124 1.22883 1.23659 1.27317 1.28856 1.31604 1.35827 1.42689 1.47355 1.53553 1.65141 1.70681 1.74230 5.11669 5.15469 5.17684 7.36795 22.21737 22.30044 22.34656 22.48930 22.50255 22.52008 22.53562 22.57745 22.59920 22.63847 22.64166 22.65087 22.72890 22.75983 31.33231 41.43915 41.46650 41.49590 41.54676 191.60402 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 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0.51241 0.24907 0.51180 0.24842 0.51543 0.25172 0.51499 0.24851 0.50160 0.19068 0.50882 0.20981 0.51538 0.25245 0.51529 0.25202 0.50581 0.20280 0.51285 0.24120 0.51523 0.25031 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 S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.085909 -0.165719 -0.296578 -0.201809 -0.203175 0.021787 0.482304 -0.442307 -0.390709 -0.365362 0.470793 0.415034 -0.505456 -0.221903 -0.221700 -0.328277 -0.369570 -0.226137 -0.157989 -0.152523 0.238522 0.239774 0.232848 0.236498 0.307723 0.281370 0.232160 0.232693 0.291387 0.245948 0.234462 0.00000 1.54170651e+00 9.92968911e-01 -9.43320317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9186 2.5239 -2.3977 5.2416 -121.8041 -119.4140 -132.3743 -23.0954 -9.4096 -10.7157 2.7267 5.1168 -7.8435 -23.0954 -9.4096 -10.7157 245.7770 -14.0657 -53.2956 19.5726 77.4946 8.6912 -10.9614 -24.2962 -4.1289 -10.6419 -10603.3541 -1271.3718 -955.0386 -570.4034 -367.6702 -117.9782 -256.4716 -103.2230 -239.4702 -2031.0096 -2065.9085 -387.6027 -281.1756 -73.4639 37.8305 0 -1292.4952006 6.468E-9 8.63E-6 2.0272242,3.8042001,-5.8314244,-17.1708382,-6.9958108,-7.966862 C01 [X(C14H11N1O4S1)] 1.5417065 0.9929689 -0.9433203 @ -0.000003672 -0.000008435 -0.000003009 0.000005043 0.000007129 -0.000005316 0.000005578 0.000010743 -0.000018660 0.000006523 -0.000006377 0.000001993 -0.000002124 0.000003163 0.000004660 -0.000016057 -0.000019251 -0.000011800 -0.000003152 0.000019261 -0.000011533 -0.000008191 -0.000005530 0.000012784 0.000014784 0.000003215 0.000008975 0.000001818 -0.000000080 -0.000000307 -0.000002110 -0.000011383 -0.000002399 0.000019925 0.000030315 0.000007847 0.000000092 -0.000008074 -0.000001471 0.000008070 0.000000886 0.000001811 -0.000010280 -0.000005900 0.000013058 -0.000012851 -0.000000527 -0.000003391 -0.000012094 -0.000011225 -0.000004023 -0.000008847 0.000013776 -0.000006723 0.000013916 0.000005980 -0.000001561 -0.000003888 0.000004832 0.000022143 0.000012319 -0.000012416 0.000000191 -0.000013720 -0.000001546 0.000003145 0.000002281 -0.000009230 -0.000004093 0.000000666 -0.000002762 0.000002587 -0.000001026 -0.000000261 0.000001955 0.000001678 0.000001283 -0.000004566 0.000003178 -0.000000404 0.000000468 -0.000000379 0.000004226 0.000004098 0.000002420 -0.000001819 -0.000002986 0.000000816 0.000000211 -0.000005121 -0.000000713 0.000000202 0.000001244 278.2190999999998 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000190262 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2190999999998 0 1 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11207.inp" -scrdir="/scratch/" chk=000190262-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 000190262 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000121 0.000028 0.095868 0.030590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.539883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.4370379820 230 536 230 75 75 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 31 31 31 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 0 278.2190999999998 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677799 0.000000 2.774147 2.274092 0.000000 7.409979 8.211712 6.025009 0.000000 6.760318 6.980868 4.996422 2.281535 0.000000 6.458846 7.037972 4.887110 1.290535 1.291231 0.000000 5.103349 2.439548 4.098364 9.794057 8.234833 8.550159 0.000000 4.097392 1.534392 2.621760 8.328420 6.869287 7.100299 1.502761 0.000000 5.885134 3.337549 4.971410 10.754051 9.323990 9.549071 1.417537 2.534921 0.000000 5.698948 3.221733 4.952960 10.379135 8.633923 9.102710 1.418200 2.534556 2.445931 0.000000 3.182508 3.622546 1.425269 4.785238 4.164224 3.762088 5.515801 4.027709 6.345786 6.349670 0.000000 5.187136 5.900577 3.687118 2.380015 2.381096 1.485249 7.606767 6.114775 8.522568 8.295352 2.405846 0.000000 4.257301 4.578481 2.400985 3.645317 2.762350 2.487654 6.220035 4.737695 7.187752 6.884529 1.403154 1.410943 0.000000 7.034678 4.546400 6.339500 12.114489 10.605190 10.893072 2.456510 3.833495 1.412345 2.825753 7.730754 9.900667 8.548576 0.000000 6.877368 4.460211 6.323843 11.781887 10.002750 10.502879 2.456001 3.832327 2.825114 1.411441 7.732796 9.704671 8.294071 2.448817 0.000000 3.316858 4.356455 2.476911 5.027612 5.023272 4.290086 6.398051 4.968569 7.030252 7.358308 1.412426 2.804866 2.463214 8.416840 8.691709 0.000000 5.302003 6.414063 4.239201 2.777939 3.653264 2.497910 8.305769 6.807083 9.084328 9.124245 2.816998 1.411132 2.473826 10.486166 10.519750 2.455818 0.000000 7.472688 5.006199 6.917535 12.585340 10.911811 11.325382 2.837737 4.340498 2.447603 2.447840 8.340237 10.432472 9.037458 1.414238 1.414915 9.161843 11.138850 0.000000 4.469792 5.742547 3.750647 4.187358 4.803222 3.782359 7.759573 6.302727 8.401558 8.693760 2.431766 2.422537 2.838009 9.797345 10.048071 1.412942 1.410490 10.546026 0.000000 1.680887 1.360774 1.415948 7.113619 6.122074 6.007315 3.727513 2.514298 4.592563 4.484419 2.482571 4.778714 3.559096 5.861665 5.775514 3.131344 5.180339 6.364944 4.485652 0.000000 4.396929 2.138317 2.532712 8.110500 6.820404 6.936580 2.183670 1.102454 2.692349 3.443698 3.805650 5.888024 4.598293 4.090634 4.619865 4.598768 6.466676 4.878272 5.900249 2.778750 0.000000 4.354262 2.131891 2.549442 7.716595 6.063291 6.449592 2.184912 1.102982 3.411335 2.734871 3.841183 5.637111 4.236030 4.596572 4.118368 5.012638 6.522133 4.879050 6.242300 2.764814 1.801433 0.000000 5.830309 3.468626 4.804794 10.534903 9.283131 9.385370 2.179691 2.742936 1.096834 3.440227 6.082007 8.281551 7.023329 2.177394 3.921940 6.601384 8.712484 3.440845 7.942914 4.540829 2.466879 3.725872 0.000000 5.490237 3.266746 4.769665 9.843300 8.009160 8.560295 2.179697 2.741315 3.439654 1.096609 6.088116 7.860015 6.460099 3.922353 2.177049 7.207593 8.785306 3.441292 8.482200 4.343067 3.777854 2.547444 4.346155 0.000000 4.668439 4.555780 2.632317 3.980920 2.431794 2.699639 5.904157 4.495859 6.990381 6.403645 2.185603 2.181215 1.092285 8.293336 7.803919 3.458459 3.459476 8.650301 3.930230 3.766302 4.505273 3.774343 6.965044 5.876886 0.000000 3.006292 4.119371 2.724615 6.099387 6.089460 5.382550 6.199536 4.885203 6.668148 7.245971 2.178241 3.897365 3.446986 8.019009 8.504599 1.092563 3.448755 8.847043 2.185683 2.987335 4.473908 5.163457 6.159038 7.225150 4.355355 0.000000 7.769703 5.380280 7.109077 12.890079 11.464687 11.696256 3.447410 4.710452 2.177085 3.921079 8.460425 10.659045 9.343804 1.095327 3.442081 9.032759 11.161539 2.179842 10.400406 6.645928 4.785943 5.541143 2.505753 5.017679 9.155318 8.553099 0.000000 7.515845 5.250990 7.084773 12.331184 10.459894 11.045062 3.447034 4.709178 3.920420 2.176156 8.464269 10.334656 8.927838 3.441778 1.095307 9.484182 11.218085 2.180154 10.817320 6.511045 5.576269 4.828006 5.017245 2.505586 8.357149 9.349333 4.347878 0.000000 6.280989 7.503452 5.330740 2.435776 3.977763 2.696444 9.390380 7.890110 10.159455 10.201815 3.909256 2.169601 3.451820 11.564078 11.600328 3.456940 1.092644 12.225124 2.195888 6.257884 7.529271 7.581758 9.764806 9.842016 4.344744 4.368610 12.226430 12.287837 0.000000 4.994815 6.468688 4.640459 4.850399 5.775958 4.666362 8.527767 7.114774 9.059726 9.521562 3.423174 3.418137 3.932077 10.440262 10.842558 2.170392 2.172014 11.259902 1.094087 5.219807 6.657183 7.163693 8.520232 9.371351 5.024312 2.511512 10.971638 11.644336 2.534228 0.000000 8.465387 6.062468 8.009606 13.668032 11.964985 12.404313 3.933379 5.436140 3.440667 3.440601 9.432962 11.525006 10.128246 2.180058 2.180583 10.239956 12.233326 1.095642 11.628669 7.423164 5.954312 5.954902 4.345916 4.346132 9.724519 9.897783 2.511666 2.511770 13.319995 12.327773 0.000000 C14H11NO4S 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 0 278.2190999999998 AuxInfo=1/0/N:18,14,15,19,9,10,17,16,13,8,7,12,11,20,6,4,5,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,20.1/rA:31S1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s2s7;s7;s7;s3;s6;s11s12;s9;s10;s11;s12;s14s15;s16s17;s1s2s3;s8;s8;s9;s10;s13;s16;s14;s15;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6506674 0.1139758 0.1044944 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= 10731 NPrTT= 55067 LenC2= 8627 LenP2D= 27330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1292.08794295624 -1292.13533325138 -0.047390295134 -1280.82387666847 11.311456582902 -1292.00040844729 -11.176531778819 -1292.41126852333 -0.410860076040 -1292.22904890744 0.182219615889 -1292.36784860287 -0.138799695429 -1292.43483138080 -0.066982777925 -1292.49229293103 -0.057461550236 -1292.49431938964 -0.002026458607 -1292.49517152114 -0.000852131494 -1292.49528031737 -0.000108796233 -1292.49529173045 -0.000011413085 -1292.49519001161 0.000101718843 -1292.49518195840 0.000008053215 -1292.49519243384 -0.000010475444 -1292.49519310034 -0.000000666500 -1292.49519352871 -0.000000428369 -1292.49519356700 -0.000000038290 -1292.49519357593 -0.000000008935 -1292.49519357714 -0.000000001202 -1292.49519357729 -0.000000000151 -1292.49519357728 0.000000000010 -1292.49519358 23 1.287311579836e+03 -6.000963743169e+03 1.937719931774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035451. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 7.30D+02 1.22D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 7.93D+02 1.06D+01. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.53D+00 1.69D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 2.05D-03 5.69D-03. 82 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 6.25D-07 8.47D-05. 21 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 5.59D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 9.56D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.859 -0.044 176.942 4.037 17.125 132.319 540.287 22.478 403.079 13.707 46.286 267.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2018.700S 2017-10-23T14:57:49.000+02:00 -88.06675 -18.85213 -18.83575 -18.80913 -18.80903 -14.22000 -10.06998 -10.01130 -9.99082 -9.98180 -9.95372 -9.95287 -9.95046 -9.94935 -9.93494 -9.92533 -9.92437 -9.92406 -9.92297 -9.92262 -7.66885 -5.69259 -5.68534 -5.67926 -1.11851 -1.05265 -0.98705 -0.96332 -0.83279 -0.79794 -0.75712 -0.74447 -0.72354 -0.70282 -0.69195 -0.66090 -0.64440 -0.62084 -0.58130 -0.56473 -0.55027 -0.53107 -0.51248 -0.49252 -0.48064 -0.47745 -0.47543 -0.47127 -0.45442 -0.44110 -0.43621 -0.42665 -0.42123 -0.40971 -0.39289 -0.39060 -0.38008 -0.37424 -0.36935 -0.36015 -0.34444 -0.33908 -0.33059 -0.31811 -0.31650 -0.30526 -0.27817 -0.27320 -0.26535 -0.25962 -0.24700 -0.24463 -0.24305 -0.23070 -0.20776 -0.14751 -0.08984 -0.07183 -0.06890 -0.05857 -0.05347 0.01819 0.02657 0.04549 0.06289 0.07574 0.07922 0.08355 0.10127 0.10859 0.11183 0.11839 0.11929 0.12481 0.12713 0.13711 0.14118 0.14715 0.15415 0.16127 0.18153 0.18315 0.20001 0.20121 0.20518 0.21132 0.22448 0.23230 0.24125 0.24532 0.25633 0.25998 0.27250 0.28170 0.28563 0.29459 0.29723 0.29983 0.30467 0.31539 0.31844 0.32167 0.33297 0.33853 0.34098 0.34627 0.34985 0.35519 0.35876 0.36594 0.37207 0.37375 0.38382 0.38623 0.39154 0.39542 0.40007 0.41076 0.41181 0.41733 0.43837 0.45031 0.45813 0.46981 0.48247 0.48476 0.49928 0.51281 0.52385 0.53213 0.54475 0.57055 0.57156 0.58069 0.59388 0.60374 0.60783 0.61201 0.62382 0.63173 0.64198 0.64632 0.64734 0.66635 0.69365 0.70132 0.71225 0.72732 0.73825 0.75144 0.78100 0.79615 0.81507 0.83215 0.85133 0.86658 0.89016 0.89812 0.90390 0.91521 0.93144 0.93611 0.94724 0.96055 0.99642 1.01762 1.02578 1.04990 1.07449 1.09711 1.12145 1.14046 1.15247 1.19124 1.22880 1.23658 1.27313 1.28857 1.31606 1.35823 1.42688 1.47355 1.53553 1.65143 1.70680 1.74231 5.11672 5.15471 5.17686 7.36797 22.21736 22.30045 22.34656 22.48929 22.50256 22.52007 22.53562 22.57745 22.59919 22.63847 22.64166 22.65087 22.72889 22.75983 31.33230 41.43914 41.46650 41.49589 41.54675 191.60405 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 S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.085785 -0.165644 -0.296523 -0.201790 -0.203162 0.021842 0.482320 -0.442326 -0.390734 -0.365395 0.470954 0.414768 -0.505346 -0.221890 -0.221695 -0.328475 -0.369520 -0.226126 -0.157908 -0.152568 0.238534 0.239779 0.232858 0.236487 0.307726 0.281410 0.232163 0.232693 0.291386 0.245939 0.234456 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 S O O O O N C C C C C C C C C C C C C C 0.085785 -0.165644 -0.296523 -0.201790 -0.203162 0.021842 0.482320 0.035988 -0.157876 -0.128908 0.470954 0.414768 -0.197620 0.010274 0.010998 -0.047065 -0.078134 0.008330 0.088031 -0.152568 0.00000 -1.51630451e+00 3.25682583e-01 1.35874571e+00 3.02859174e+02 -4.35314260e-02 1.76941828e+02 4.03704230e+00 1.71250819e+01 1.32319094e+02 -4.1851 0.0012 0.0013 0.0016 2.4738 5.7911 8.2345 18.2325 26.1851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4515 18.2045 26.1683 42.8874 54.5292 65.3720 93.3313 123.3505 139.3266 163.4389 200.6183 224.8977 251.7101 325.7270 340.2047 387.1282 389.2371 401.9145 418.5434 432.0506 498.3871 516.6951 526.7082 566.3094 577.7536 610.7612 616.9661 654.1771 677.2733 694.0471 703.7797 708.0349 751.1279 784.5908 804.6461 809.0784 832.5633 853.1990 919.1375 922.9521 932.8504 934.6748 946.3422 978.4680 986.2462 991.0255 993.3812 1000.9346 1026.2112 1038.3143 1071.8755 1084.7312 1089.1654 1171.8425 1173.1850 1175.8423 1184.1253 1188.8427 1213.2519 1222.0523 1234.0907 1275.3926 1326.4585 1348.0086 1373.8616 1388.2215 1403.7732 1437.0686 1442.2698 1462.5344 1466.9964 1487.7481 1597.1071 1597.9058 1604.4930 1617.4157 3030.2061 3103.6636 3124.5961 3127.1581 3139.1114 3152.8262 3159.9823 3168.4542 3186.1614 3192.7099 3194.8623 3.9896 6.3005 7.0834 7.5106 8.6337 8.0277 6.6780 6.4246 7.1933 6.1880 9.5393 5.8205 5.3210 2.4072 6.4402 7.8914 8.0857 2.7848 6.1128 3.4438 5.4036 5.0175 5.7996 11.9128 5.6142 8.3844 6.3390 7.4615 2.6122 5.0868 1.9965 5.2070 2.5677 7.7052 1.4479 5.7133 3.8069 1.2490 1.4860 2.6330 2.0090 1.4270 1.6542 1.3953 6.3375 6.1285 1.3553 1.3331 2.2708 8.4015 1.7845 1.5500 1.5228 1.0716 1.1731 1.0529 3.5224 1.1949 6.5613 6.8020 2.2110 1.3703 1.2779 1.5923 10.6719 8.8195 9.2347 2.9041 2.1980 1.1326 2.5432 2.4360 6.1335 7.4061 7.2458 6.1772 1.0574 1.1092 1.0870 1.0879 1.0917 1.0962 1.0889 1.1016 1.0930 1.0946 1.0969 0.0001 0.0012 0.0029 0.0081 0.0151 0.0202 0.0343 0.0576 0.0823 0.0974 0.2262 0.1735 0.1986 0.1505 0.4392 0.6968 0.7218 0.2650 0.6309 0.3787 0.7908 0.7892 0.9480 2.2510 1.1041 1.8427 1.4217 1.8813 0.7060 1.4437 0.5826 1.5380 0.8535 2.7946 0.5523 2.2035 1.5547 0.5357 0.7397 1.3215 1.0301 0.7345 0.8728 0.7871 3.6319 3.5463 0.7880 0.7869 1.4090 5.3366 1.2080 1.0745 1.0644 0.8670 0.9513 0.8577 2.9099 0.9950 5.6904 5.9850 1.9840 1.3133 1.3248 1.7048 11.8681 10.0141 10.7218 3.5336 2.6938 1.4274 3.2247 3.1767 9.2178 11.1414 10.9904 9.5210 5.7206 6.2951 6.2526 6.2680 6.3381 6.4202 6.4066 6.5161 6.5372 6.5740 6.5969 0.1701 1.1617 1.2155 1.2917 0.7071 0.9604 3.6731 1.8998 1.7875 0.9149 1.7177 6.4872 0.4800 1.9679 1.9593 4.0699 4.9344 0.1442 1.9700 1.4795 11.5762 10.9705 11.1790 0.7371 19.2962 9.7678 0.1273 5.4419 20.0587 3.2977 74.6063 14.6084 80.9757 28.7743 26.8444 48.7330 14.1712 0.0079 6.0469 3.0288 4.0946 27.7957 2.4060 0.0317 45.7261 1.7841 2.0306 0.0403 57.4500 741.1810 5.2156 29.8116 7.6733 3.0865 19.7812 0.5631 166.9184 5.6847 642.0055 412.8225 35.2730 15.6682 0.4979 21.0519 103.4559 1.0210 0.9393 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