Gaussian 09 GINC-KIMIK2031 CBGUSER 000266333 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.20909999999992 0 1 AuxInfo=1/0/N:12,10,11,9,13,6,5,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2,9.2,11.1/rA:15SSOO1N2N2N2N2C3C3C3C3C3HH/rB:;;;;;s1s5;s2s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24893.inp" -scrdir="/scratch/" chk=000266333.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 000266333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 16 16 14 14 14 14 12 12 12 12 12 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 9 9 10 11 12 7 9 8 12 13 15 13 7 11 8 10 10 11 12 13 14 1.7693 1.7445 1.7675 1.7199 1.3684 1.0001 1.204 1.2427 1.4245 1.2422 1.44 1.4353 1.378 1.3775 1.4842 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 7 8 1 2 1 1 10 6 6 9 5 5 9 2 2 10 3 3 4 1 2 3 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 12 15 11 10 5 6 10 11 11 9 12 12 9 13 13 10 14 14 4 11 11 91.0322 91.2949 112.2471 115.5034 115.4464 111.8905 111.7214 121.2663 108.3537 130.3795 118.9775 111.9683 129.0542 113.219 118.7309 128.0341 109.5687 122.5526 127.8767 121.9771 109.5174 128.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 12 8 8 15 15 11 7 7 10 8 8 1 1 11 11 1 1 10 10 6 6 9 9 5 5 9 9 1 1 1 2 2 2 3 3 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 9 9 8 12 12 13 13 7 11 11 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 10 11 6 10 14 4 11 1 9 13 2 9 12 6 12 6 12 5 13 5 13 2 14 2 14 3 4 3 4 -0.3307 -179.922 0.309 -0.1552 0.0612 179.5776 -1.6941 178.4137 0.2519 -0.0063 178.6524 0.2027 179.9316 -0.1583 -163.0817 17.0257 16.6303 -163.2622 -0.2406 -178.7473 -179.9813 1.512 0.0308 -179.4527 179.9295 0.4459 83.0546 -96.8285 -98.5104 81.6065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 15 15 15 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= 4095 NPrTT= 20780 LenC2= 3666 LenP2D= 12427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00708 0.01624 0.01758 0.01822 0.01954 0.01976 0.02113 0.02852 0.03719 0.04227 0.04996 0.05653 0.15295 0.15800 0.21128 0.21397 0.24504 0.24880 0.25037 0.25122 0.25434 0.26333 0.29935 0.30673 0.33153 0.34743 0.35867 0.36123 0.38252 0.40051 0.41396 0.47650 0.48818 0.49893 0.51582 0.70331 0.83052 1.02356 RFO step: Lambda=-4.53284437D-07. 1 2 3 0.00209548 0.00000304 0.00000000 0.00000218 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.99057 3.33624 4.05973 3.27381 2.63643 1.88178 2.36781 2.36536 2.63591 2.35451 2.66179 2.75698 2.68657 2.66086 2.80151 2.06251 1.49001 1.46721 1.89867 2.14864 2.14316 1.82173 1.81714 2.09700 1.99677 2.18775 2.11258 1.94921 2.22062 1.96728 2.09232 2.21749 2.04781 2.10330 2.13188 2.14599 1.94225 2.19450 -0.01214 3.08091 -0.00206 -0.01589 0.01929 3.14025 0.01598 -3.09515 0.02556 -0.02941 3.00197 0.00964 3.10607 0.00376 -2.52530 0.57044 0.55083 -2.63661 0.01514 -3.00666 -3.06429 0.19709 -0.01944 -3.14004 -3.11876 0.04382 0.39915 -2.71094 -2.86992 0.30317 0.00021 -0.00002 -0.00021 -0.00002 0.00007 -0.00003 -0.00011 -0.00017 0.00011 0.00004 0.00010 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00005 -0.00010 -0.00001 0.00009 -0.00006 0.00006 0.00001 -0.00004 -0.00003 0.00006 -0.00005 -0.00003 0.00009 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00018 -0.00007 0.00030 -0.00002 -0.00005 0.00003 0.00004 -0.00004 -0.00007 -0.00007 -0.00009 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00005 0.00008 -0.00007 -0.00009 0.00008 0.00000 -0.00008 0.00004 0.00003 -0.00007 0.00003 0.00014 -0.00017 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00024 -0.00016 -0.00012 0.00015 -0.00018 -0.00013 -0.00025 -0.00008 -0.00031 0.00024 0.00022 -0.00009 0.00002 -0.00004 0.00054 0.00061 0.00050 0.00057 0.00000 0.00000 0.00004 0.00003 0.00019 0.00013 0.00012 0.00007 -0.00128 -0.00110 -0.00129 -0.00111 0.00141 -0.00025 -0.00031 -0.00018 0.00004 -0.00015 -0.00025 -0.00065 0.00041 -0.00029 0.00043 -0.00002 0.00011 -0.00003 -0.00012 0.00003 -0.00034 -0.00010 0.00031 0.00041 -0.00015 -0.00017 0.00027 -0.00038 0.00053 -0.00015 -0.00011 -0.00025 0.00038 -0.00042 0.00007 0.00039 0.00024 0.00009 -0.00033 0.00036 -0.00020 -0.00014 0.00021 -0.00004 -0.00009 0.00042 -0.00021 -0.00002 0.00223 0.00151 -0.00030 0.00025 0.00059 -0.00058 0.00089 0.00047 0.00144 0.00191 0.00152 0.00199 -0.00004 -0.00037 -0.00009 -0.00042 -0.00002 -0.00022 -0.00046 -0.00065 -0.00179 -0.00254 -0.00146 -0.00222 0.00159 -0.00032 0.00000 -0.00019 -0.00001 -0.00012 -0.00020 -0.00070 0.00034 -0.00036 0.00034 0.00002 0.00010 -0.00004 -0.00016 0.00002 -0.00035 -0.00014 0.00029 0.00045 -0.00006 -0.00023 0.00018 -0.00030 0.00053 -0.00023 -0.00007 -0.00022 0.00031 -0.00039 0.00021 0.00022 0.00025 0.00008 -0.00033 0.00030 -0.00014 -0.00014 0.00045 -0.00020 -0.00022 0.00057 -0.00039 -0.00015 0.00198 0.00143 -0.00061 0.00050 0.00081 -0.00067 0.00091 0.00043 0.00198 0.00251 0.00203 0.00256 -0.00003 -0.00037 -0.00006 -0.00039 0.00016 -0.00009 -0.00033 -0.00058 -0.00307 -0.00364 -0.00275 -0.00333 3.99216 3.33592 4.05973 3.27362 2.63642 1.88167 2.36760 2.36466 2.63624 2.35415 2.66212 2.75700 2.68667 2.66082 2.80136 2.06253 1.48966 1.46707 1.89896 2.14910 2.14310 1.82150 1.81732 2.09670 1.99730 2.18752 2.11251 1.94899 2.22093 1.96689 2.09253 2.21771 2.04806 2.10339 2.13155 2.14629 1.94211 2.19436 -0.01169 3.08071 -0.00228 -0.01532 0.01890 3.14011 0.01796 -3.09372 0.02495 -0.02891 3.00277 0.00897 3.10698 0.00420 -2.52332 0.57296 0.55286 -2.63405 0.01511 -3.00703 -3.06435 0.19670 -0.01928 -3.14013 -3.11909 0.04324 0.39608 -2.71459 -2.87267 0.29985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000057 0.007367 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.393008e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 5 5 6 6 9 9 10 11 12 7 9 8 12 13 15 13 7 11 8 10 10 11 12 13 14 2.1117 1.7655 2.1483 1.7324 1.3951 0.9958 1.253 1.2517 1.3949 1.246 1.4086 1.4589 1.4217 1.4081 1.4825 1.0914 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 8 13 7 8 1 2 1 1 10 6 6 9 5 5 9 2 2 10 3 3 4 1 2 3 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 12 15 11 10 5 6 10 11 11 9 12 12 9 13 13 10 14 14 4 11 11 85.3712 84.0651 108.7858 123.1082 122.7941 104.3773 104.1143 120.1493 114.4065 125.3491 121.042 111.6816 127.2322 112.7169 119.8812 127.0527 117.3307 120.5105 122.1477 122.9563 111.2825 125.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 12 8 8 15 15 11 7 7 10 8 8 1 1 11 11 1 1 10 10 6 6 9 9 5 5 9 1 1 1 2 2 2 3 3 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 9 9 8 12 12 13 13 7 11 11 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 10 11 6 10 14 4 11 1 9 13 2 9 12 6 12 6 12 5 13 5 13 2 14 2 14 3 4 3 -0.6953 176.5231 -0.1179 -0.9103 1.1054 179.9234 0.9154 -177.3388 1.4642 -1.6851 171.9999 0.5522 177.9649 0.2156 -144.689 32.6839 31.5603 -151.0668 0.8676 -172.2691 -175.5711 11.2922 -1.114 -179.9112 -178.6918 2.5109 22.8696 -155.3257 -164.4343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.20909999999992 AuxInfo=1/0/N:12,10,11,9,13,6,5,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.2,9.2,11.1/rA:15SSOO1N2N2N2N2C3C3C3C3C3HH/rB:;;;;;s1s5;s2s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.938176 0.000000 4.673688 5.926373 0.000000 4.822739 5.678466 2.251066 0.000000 2.512884 6.277850 3.119350 3.353451 0.000000 4.078686 2.508496 3.442522 3.435882 4.439162 0.000000 1.769342 6.361561 4.207726 4.448764 1.242745 4.924716 0.000000 5.030007 1.767527 4.542382 4.437333 5.659265 1.242244 6.069587 0.000000 1.744460 3.955808 3.322932 3.357215 2.339990 2.477128 2.506973 3.574315 0.000000 2.775306 2.538215 3.874219 3.778117 3.742370 1.439957 3.915650 2.270198 1.435310 0.000000 2.540822 5.054729 2.330733 2.424381 1.424452 3.051094 2.257847 4.279857 1.377969 2.553733 0.000000 3.257705 1.719873 5.242540 5.017286 4.857592 2.335613 4.766249 2.493896 2.539507 1.377513 3.822396 0.000000 4.006676 5.413526 1.368394 1.204043 2.502866 3.045475 3.607684 4.213961 2.573270 3.223300 1.484172 4.573966 0.000000 3.077119 2.475492 6.023670 5.756016 5.104678 3.383383 4.755534 3.557639 2.957216 2.212543 4.310870 1.081194 5.286508 0.000000 5.639647 6.402478 1.000132 2.386774 4.018459 3.898261 5.157541 4.855915 4.207003 4.586618 3.230053 5.928554 1.977133 6.785095 0.000000 0.9455308 0.5009909 0.3477959 -14.09292 -14.09260 -14.08514 -10.06471 -10.00829 -10.00153 -9.99136 -9.99055 -7.77931 -7.76924 -5.80100 -5.79556 -5.79143 -5.79124 -5.78586 -5.78077 -1.05673 -1.04939 -1.03990 -0.96912 -0.83957 -0.81364 -0.77490 -0.76321 -0.64463 -0.63209 -0.61004 -0.57729 -0.54538 -0.51931 -0.48799 -0.46243 -0.45387 -0.43765 -0.42478 -0.41949 -0.39857 -0.38560 -0.35481 -0.34704 -0.34084 -0.33161 -0.32253 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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0.85780 -0.17453 -0.04388 0.18842 1.17431 0.81389 0.77072 0.32336 0.83267 0.91349 0.86013 0.03801 -0.13404 0.20238 1.17430 0.81402 0.75149 0.73714 0.87850 0.97505 0.80365 0.06529 0.24860 0.27207 1.17450 0.81391 0.80776 0.19582 0.75300 0.91497 0.82531 0.16760 0.14052 0.06067 0.50100 0.17953 0.46677 0.14148 -3.4185 2.0641 0.7537 4.0638 -93.4151 -82.3006 -91.1971 -13.1668 3.3446 -5.0761 -4.4442 6.6703 -2.2261 -13.1668 3.3446 -5.0761 5.5189 -74.4959 19.7246 20.2073 -21.6219 3.8869 12.3175 -11.6620 20.3296 -6.1208 -2511.6312 -1120.8915 -200.6893 -111.7885 50.7929 -118.9378 -65.1283 38.4124 -11.9712 -615.0764 -441.8536 -254.3641 -4.5504 49.9215 9.5524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.20909999999992 AuxInfo=1/0/N:12,10,11,9,13,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1,7.1,8.2,9.2,11.1,12.1,13.1/rA:15S1S1OO1N2N2N1N1C3C3C3C3C3HH/rB:;;;;;s5;s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.988393 0.000000 5.011770 6.855753 0.000000 4.787471 4.959328 2.327728 0.000000 2.709015 6.416481 2.730974 3.632668 0.000000 4.028779 2.733704 4.335313 2.782361 4.401434 0.000000 2.111721 6.668499 3.979274 4.709708 1.251693 5.010793 0.000000 5.055138 2.148317 5.402463 3.622015 5.643915 1.245955 6.221266 0.000000 1.765462 4.100857 3.730421 3.090252 2.344865 2.496375 2.640927 3.649323 0.000000 2.798687 2.687736 4.477591 3.110432 3.740216 1.408556 4.091643 2.331850 1.458932 0.000000 2.685559 5.211268 2.376057 2.436712 1.394861 3.076205 2.328027 4.308788 1.421671 2.559223 0.000000 3.306212 1.732428 5.817880 4.227649 4.895104 2.330702 5.021318 2.616661 2.568463 1.408068 3.833416 0.000000 4.125886 5.508073 1.395139 1.252989 2.490758 3.120425 3.654736 4.213918 2.599777 3.167648 1.482497 4.465786 0.000000 3.066090 2.472341 6.383306 4.939753 5.059531 3.358931 4.951648 3.705457 2.881707 2.193028 4.218769 1.091434 5.057403 0.000000 5.914970 7.225431 0.995797 2.399953 3.705080 4.721072 4.955541 5.649093 4.514953 5.061680 3.237122 6.362233 1.957755 7.000186 0.000000 0.9575191 0.4708962 0.3284090 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= 147 147 147 147 147 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 20780 LenC2= 3658 LenP2D= 12326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1356.06211388117 -1355.47775486338 0.584359017791 -1356.09194060948 -0.614185746105 -1356.20326377272 -0.111323163239 -1356.31401746717 -0.110753694444 -1356.33411252784 -0.020095060669 -1356.34547331726 -0.011360789422 -1356.34658282555 -0.001109508295 -1356.34684573998 -0.000262914424 -1356.34684696743 -0.000001227449 -1356.34685075071 -0.000003783284 -1356.34692964220 -0.000078891487 -1356.34692943260 0.000000209599 -1356.34692957212 -0.000000139525 -1356.34692983170 -0.000000259577 -1356.34692984855 -0.000000016849 -1356.34692984904 -0.000000000488 -1356.34692984918 -0.000000000147 -1356.34692984919 -0.000000000005 -1356.34692984918 0.000000000011 -1356.34692985 20 1.353130577582e+03 -5.090655202759e+03 1.436716428515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34492353e+00 8.12079861e-01 2.96539271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 7 7 7 7 6 6 6 6 6 1 1 -0.038146831 0.043227032 0.005610738 -0.055565861 0.031389908 -0.007165113 0.005977948 -0.006794356 0.025821085 -0.010264677 -0.028255021 -0.063144172 -0.000539552 -0.074627991 -0.004981069 0.070576715 0.015496751 -0.003493530 0.039562098 0.058089748 0.001485936 -0.041183382 -0.050310504 0.010354894 -0.003167882 -0.001862282 -0.002027560 0.008232263 -0.018830435 0.002785361 0.014851915 -0.005210603 -0.002592401 0.005804853 0.009931166 -0.001288696 0.003863365 0.018931247 0.042344371 0.000153038 0.003850012 -0.000946521 -0.000154010 0.004975329 -0.002763325 0.074627991 0.028391614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1356.38608276278 -1356.38611404780 -0.000031285022 -1356.38611107684 0.000002970955 -1356.38611442519 -0.000003348341 -1356.38611444721 -0.000000022026 -1356.38611451092 -0.000000063712 -1356.38611451968 -0.000000008754 -1356.38611451981 -0.000000000127 -1356.38611452023 -0.000000000425 -1356.38611452026 -0.000000000028 -1356.38611452026 -0.000000000006 -1356.38611452 11 1.351873605322e+03 -5.042455018332e+03 1.413769219130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 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 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 -88.146463 -88.146264 -18.830700 -18.788867 -14.118887 -14.117241 -14.110896 -14.107861 -10.068826 -10.015690 -10.013250 -10.004027 -9.993940 -7.746572 -7.746248 -5.768115 -5.767197 -5.763279 -5.762836 -5.760187 -5.759821 -1.041192 -1.026366 -1.022481 -0.959354 -0.834062 -0.792407 -0.757223 -0.736117 -0.627967 -0.623896 -0.619485 -0.553166 -0.518270 -0.507008 -0.459677 -0.446539 -0.439301 -0.432491 -0.426052 -0.404468 -0.389965 -0.382790 -0.364366 -0.357779 -0.349531 -0.338791 -0.315115 -0.295483 -0.271108 -0.266631 -0.261019 -0.254329 -0.248569 -0.148903 -0.131069 -0.121862 -0.118885 -0.102528 -0.042516 -0.005355 0.016939 0.025244 0.032507 0.092717 0.119885 0.138725 0.161935 0.177631 0.186718 0.198434 0.213544 0.231353 0.245832 0.263242 0.269757 0.274729 0.288898 0.309221 0.327919 0.339297 0.350798 0.374029 0.377928 0.391770 0.401976 0.408687 0.415785 0.425981 0.443084 0.458273 0.467042 0.475370 0.482124 0.493682 0.509394 0.523633 0.533502 0.541819 0.547850 0.557857 0.566084 0.589293 0.606532 0.611666 0.633918 0.651257 0.670658 0.704309 0.726659 0.758375 0.767183 0.783821 0.808003 0.818347 0.837937 0.899786 0.917915 0.978778 0.994279 1.018878 1.085202 1.178309 1.217637 1.249937 1.326132 1.351147 1.572269 1.695706 5.045212 5.053521 5.089634 5.108071 5.123752 5.142241 7.283966 7.395821 22.227763 22.460696 22.515987 22.592098 22.656232 31.269534 31.282686 31.479301 31.489714 41.436684 41.520180 191.514029 191.644481 121.095966 121.096130 29.115890 29.116923 22.048337 22.048136 22.042745 22.042967 15.957063 15.954353 15.954794 15.953942 15.953458 18.393911 18.393968 17.456397 17.457031 17.463339 17.463977 17.469158 17.469792 2.458759 2.186859 2.216694 2.845200 1.823298 1.946697 2.078175 2.207263 2.034630 1.988765 2.035412 1.848250 1.636720 1.780631 1.900083 1.359386 1.749105 1.810327 2.135369 1.698912 2.034677 2.077986 2.171809 2.018304 1.915043 1.570154 1.580296 2.393507 1.973713 2.166471 2.106446 2.372426 1.867161 1.935329 2.173186 2.369144 2.408392 2.281765 2.149940 2.376556 2.286702 1.958635 2.048965 1.310611 2.585917 2.434252 1.757831 2.608384 1.242915 1.751306 2.090122 1.413299 1.923904 1.587990 1.428405 2.083931 1.879379 1.653383 1.521288 1.827525 2.130893 2.114776 2.408279 1.868631 2.413990 2.299925 3.006820 2.247589 2.936650 2.820906 2.031837 2.348615 2.136853 2.474932 2.444691 2.775556 2.345073 2.486872 2.357263 2.397764 2.264480 2.670625 2.491879 2.441246 2.430141 2.289748 2.511831 2.293039 2.712530 2.626372 2.439798 2.534432 2.652287 2.796334 2.794186 2.919277 2.994006 2.828117 2.954761 3.022665 3.316699 2.677624 3.739657 3.706552 4.035996 4.043859 4.852066 5.201210 13.838889 13.839131 13.884701 13.878936 13.878571 13.852274 29.687991 29.753124 57.415648 57.405096 57.395901 57.396902 57.387379 80.092336 80.091985 80.047178 80.048268 105.853984 105.841613 495.107966 495.251899 1.351873605322D+03 PT1336.300S Sun Mar 4 03:32:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O N N N N C C C C C H H 0.406742 0.446799 -0.389467 -0.171553 -0.004750 -0.011979 -0.262929 -0.287801 -0.388937 0.321759 0.205068 -0.720103 0.145940 0.319468 0.391744 0.00000 -14.11724 -14.11090 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 0.74116 1.22716 0.98009 1.00591 1.10364 0.91755 1.79568 1.79347 1.80310 0.21128 0.21165 0.21053 0.65793 0.63491 0.75119 0.54099 0.39079 0.80288 0.74116 1.22717 0.97976 1.00662 1.11096 0.88795 1.79548 1.79630 1.80049 0.21102 0.21134 0.21089 0.66368 0.66527 0.71716 0.42582 0.56899 0.73314 1.13238 0.85934 0.95676 0.89400 1.14824 1.04658 1.24621 0.37346 0.25663 0.48439 1.13256 0.85911 0.97888 0.86467 1.10839 1.23307 1.02565 0.30113 0.37535 0.34414 1.15979 0.83020 0.90456 0.71253 1.07312 0.96520 0.86920 0.24555 -0.06347 0.26875 1.15982 0.83015 0.90712 0.71106 0.98913 0.98359 0.92927 -0.01218 0.21424 0.26762 1.16082 0.82919 0.97727 0.95261 0.81017 0.92381 0.85796 0.24540 0.09097 0.27794 1.16082 0.82920 0.97853 0.95700 0.89048 0.86856 0.82938 0.08643 0.26320 0.26324 1.17442 0.81386 0.74292 0.75355 0.92405 0.88562 0.76573 0.07291 -0.02008 0.29141 1.17437 0.81398 0.76792 0.32450 0.91069 0.80715 0.87258 -0.18595 0.00329 0.12166 1.17433 0.81400 0.76434 0.35645 0.79484 0.90194 0.90194 0.02880 -0.13692 0.21297 1.17443 0.81400 0.75659 0.74694 0.87930 0.91547 0.80486 0.06584 0.26878 0.26882 1.17458 0.81396 0.80368 0.21328 0.79924 0.89352 0.76516 0.07519 0.13974 0.15006 0.49942 0.19036 0.47083 0.13640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O N N N N C C C C C H H 0.220088 0.246804 -0.397977 -0.222960 0.034567 0.020173 -0.126135 -0.126838 -0.404405 0.389818 0.187305 -0.695034 0.171604 0.310225 0.392764 0.00000 -3.05715234e-01 3.80250511e-01 -3.18778050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7771 0.9665 -0.8103 1.4814 -94.9713 -82.9436 -88.3074 -12.8400 0.4463 -2.3645 -6.2305 5.7971 0.4334 -12.8400 0.4463 -2.3645 48.1673 -92.2052 0.8344 42.3790 -34.1205 -12.2105 24.5019 -18.2196 -1.5916 3.1489 -2750.3537 -1148.1494 -171.3546 -29.8424 -63.8434 -97.4639 -19.1681 -59.6554 1.9349 -616.9754 -470.0451 -246.2300 8.9817 -9.9048 7.4855 0 -1356.3861145 9.025E-9 1.133E-4 -4.6322383,4.3100305,0.3222078,-9.5461903,0.3318488,-1.757968 C01 [X(C5H2N4O2S2)] -0.3057152 0.3802505 -0.318778 @ -0.000257206 0.000078074 -0.000008123 0.000092120 -0.000129961 0.000127177 0.000032974 -0.000052667 0.000058624 0.000054895 0.000070526 0.000071515 0.000072676 0.000242933 -0.000003992 0.000052947 -0.000116171 0.000151132 0.000201071 -0.000249556 0.000058632 -0.000127817 0.000173339 -0.000221312 0.000103154 0.000006738 0.000009587 0.000004928 0.000195962 -0.000076357 -0.000168391 -0.000135108 0.000001089 -0.000044996 -0.000090722 -0.000010639 -0.000054708 -0.000038448 -0.000134713 0.000008472 0.000009088 0.000010388 0.000029883 0.000035973 -0.000033011 212.20909999999992 AuxInfo=1/0/N:12,10,11,9,13,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1,7.1,8.2,9.2,11.1,12.1,13.1/rA:15S1S1OO1N2N2N1N1C3C3C3C3C3HH/rB:;;;;;s5;s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266333 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H2N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.20909999999992 0 1 AuxInfo=1/0/N:12,10,11,9,13,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1,7.1,8.2,9.2,11.1,12.1,13.1/rA:15S1S1OO1N2N2N1N1C3C3C3C3C3HH/rB:;;;;;s5;s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25605.inp" -scrdir="/scratch/" chk=000266333-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 000266333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 16 16 14 14 14 14 12 12 12 12 12 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000280 0.000118 0.032262 0.010747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.569279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.4260902092 150 344 150 54 54 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.20909999999992 AuxInfo=1/0/N:12,10,11,9,13,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1,7.1,8.2,9.2,11.1,12.1,13.1/rA:15S1S1OO1N2N2N1N1C3C3C3C3C3HH/rB:;;;;;s5;s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.988392 0.000000 5.011769 6.855752 0.000000 4.787471 4.959327 2.327727 0.000000 2.709016 6.416481 2.730974 3.632669 0.000000 4.028778 2.733703 4.335312 2.782361 4.401434 0.000000 2.111722 6.668499 3.979274 4.709709 1.251693 5.010794 0.000000 5.055138 2.148317 5.402463 3.622015 5.643916 1.245955 6.221267 0.000000 1.765462 4.100857 3.730421 3.090252 2.344865 2.496376 2.640927 3.649324 0.000000 2.798687 2.687735 4.477590 3.110432 3.740217 1.408556 4.091643 2.331850 1.458933 0.000000 2.685559 5.211268 2.376057 2.436712 1.394861 3.076206 2.328028 4.308788 1.421672 2.559224 0.000000 3.306211 1.732428 5.817879 4.227649 4.895104 2.330701 5.021318 2.616661 2.568462 1.408067 3.833416 0.000000 4.125886 5.508073 1.395139 1.252988 2.490759 3.120425 3.654737 4.213918 2.599778 3.167648 1.482497 4.465785 0.000000 3.066090 2.472341 6.383306 4.939753 5.059532 3.358932 4.951649 3.705457 2.881708 2.193028 4.218770 1.091434 5.057403 0.000000 5.914970 7.225430 0.995797 2.399953 3.705079 4.721072 4.955540 5.649093 4.514953 5.061680 3.237122 6.362233 1.957754 7.000186 0.000000 C5H2N4O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.20909999999992 AuxInfo=1/0/N:12,10,11,9,13,8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1,7.1,8.2,9.2,11.1,12.1,13.1/rA:15S1S1OO1N2N2N1N1C3C3C3C3C3HH/rB:;;;;;s5;s6;s1;s6s9;s5s9;s2s10;s3s4s11;s12;s3;/rC:;;;;;;;;;;;;;;; 0.9575192 0.4708962 0.3284090 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= 4095 NPrTT= 20780 LenC2= 3658 LenP2D= 12326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1356.14447759164 -1355.35043164031 0.794045951331 -1355.88717457662 -0.536742936311 -1356.17678028134 -0.289605704721 -1356.35533387552 -0.178553594181 -1356.35397156437 0.001362311147 -1356.35729144504 -0.003319880670 -1356.38508233562 -0.027790890582 -1356.38574652590 -0.000664190275 -1356.38597354869 -0.000227022795 -1356.38600489926 -0.000031350567 -1356.38600925542 -0.000004356159 -1356.38601023453 -0.000000979110 -1356.38611611228 -0.000105877753 -1356.38611594479 0.000000167488 -1356.38611593574 0.000000009052 -1356.38611619593 -0.000000260186 -1356.38611627367 -0.000000077744 -1356.38611627959 -0.000000005923 -1356.38611628034 -0.000000000743 -1356.38611628041 -0.000000000070 -1356.38611628042 -0.000000000016 -1356.38611628042 0.000000000005 -1356.38611628 23 1.351873603614e+03 -5.042455135236e+03 1.413769325132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65942995. IVT= 88120 IEndB= 88120 NGot= 939524096 MDV= 875302502 LenX= 875302502 LenY= 875279561 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859738. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.08D-14 2.08D-09 XBig12= 9.80D+02 1.89D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.08D-14 2.08D-09 XBig12= 6.64D+02 4.21D+00. 45 vectors produced by pass 2 Test12= 1.08D-14 2.08D-09 XBig12= 2.76D+00 1.88D-01. 45 vectors produced by pass 3 Test12= 1.08D-14 2.08D-09 XBig12= 6.74D-03 1.46D-02. 45 vectors produced by pass 4 Test12= 1.08D-14 2.08D-09 XBig12= 5.85D-06 2.68D-04. 21 vectors produced by pass 5 Test12= 1.08D-14 2.08D-09 XBig12= 1.26D-09 4.39D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 2.08D-09 XBig12= 5.35D-13 8.64D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 2.08D-09 XBig12= 3.82D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.189 -0.230 140.688 -8.570 8.156 56.899 581.689 -50.037 396.306 -57.144 45.609 117.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.200S Sun Mar 4 03:34:47 2018 -88.14645 -88.14627 -18.83070 -18.78887 -14.11888 -14.11724 -14.11090 -14.10786 -10.06883 -10.01569 -10.01325 -10.00403 -9.99394 -7.74656 -7.74625 -5.76811 -5.76720 -5.76327 -5.76284 -5.76019 -5.75981 -1.04119 -1.02636 -1.02248 -0.95935 -0.83406 -0.79241 -0.75722 -0.73612 -0.62797 -0.62389 -0.61949 -0.55317 -0.51827 -0.50701 -0.45968 -0.44654 -0.43930 -0.43249 -0.42605 -0.40447 -0.38997 -0.38279 -0.36437 -0.35778 -0.34953 -0.33879 -0.31511 -0.29548 -0.27110 -0.26663 -0.26102 -0.25433 -0.24857 -0.14890 -0.13107 -0.12186 -0.11888 -0.10253 -0.04252 -0.00535 0.01694 0.02524 0.03251 0.09272 0.11988 0.13873 0.16194 0.17763 0.18671 0.19843 0.21354 0.23136 0.24583 0.26324 0.26975 0.27473 0.28891 0.30923 0.32792 0.33930 0.35081 0.37403 0.37793 0.39178 0.40199 0.40869 0.41578 0.42598 0.44309 0.45827 0.46704 0.47538 0.48212 0.49369 0.50939 0.52364 0.53350 0.54182 0.54785 0.55786 0.56608 0.58930 0.60654 0.61167 0.63392 0.65126 0.67066 0.70432 0.72667 0.75838 0.76720 0.78383 0.80799 0.81835 0.83794 0.89978 0.91794 0.97878 0.99430 1.01890 1.08519 1.17832 1.21764 1.24994 1.32613 1.35113 1.57226 1.69570 5.04519 5.05351 5.08966 5.10807 5.12375 5.14222 7.28395 7.39582 22.22776 22.46070 22.51599 22.59210 22.65623 31.26953 31.28269 31.47930 31.48971 41.43668 41.52018 191.51403 191.64449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O N N N N C C C C C H H 0.220077 0.246834 -0.397974 -0.222956 0.034547 0.020185 -0.126136 -0.126846 -0.404349 0.389753 0.187313 -0.695030 0.171593 0.310229 0.392759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N N N C C C C C 0.220077 0.246834 -0.005215 -0.222956 0.034547 0.020185 -0.126136 -0.126846 -0.404349 0.389753 0.187313 -0.384802 0.171593 0.00000 3.42292455e-01 -3.60747808e-01 -3.04081950e-01 2.00189436e+02 -2.30173153e-01 1.40687816e+02 -8.56994726e+00 8.15554799e+00 5.68985866e+01 -8.9180 -5.6403 -0.0017 -0.0017 0.0023 5.6167 38.4025 52.9029 90.9399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3277 52.8972 90.9360 105.9011 149.7616 182.4698 258.8106 269.7150 287.4208 311.6327 320.8379 383.8149 449.6761 499.0398 525.7461 564.0104 593.5249 626.6011 637.8169 668.9280 686.1432 741.8735 815.3686 845.8898 854.2260 899.0592 965.5686 1058.3958 1159.3657 1195.2662 1247.3525 1306.6291 1395.1538 1478.5101 1516.2701 1545.2169 1634.4534 3210.5991 3519.9647 10.1312 12.0872 12.8026 11.4387 10.9713 10.3789 16.5243 17.2429 9.7385 9.7215 11.5151 11.8867 7.2623 13.7935 10.1896 1.6999 6.0821 4.8478 4.5548 5.4434 9.8394 11.1193 11.5763 1.4446 5.5384 11.4296 4.0485 2.8552 2.9108 2.0682 3.7727 4.3395 7.4214 10.9236 13.7823 13.0615 9.3971 1.0929 1.0643 0.0088 0.0199 0.0624 0.0756 0.1450 0.2036 0.6521 0.7390 0.4740 0.5562 0.6984 1.0317 0.8652 2.0239 1.6594 0.3186 1.2624 1.1214 1.0917 1.4351 2.7293 3.6057 4.5345 0.6090 2.3811 5.4432 2.2238 1.8844 2.3052 1.7409 3.4584 4.3651 8.5110 14.0690 18.6692 18.3748 14.7908 6.6372 7.7696 3.3800 0.3609 1.5584 0.1104 0.3936 3.7682 10.2497 39.0241 8.6701 8.8096 9.3371 2.9062 1.4046 2.7581 7.6901 70.8008 45.3119 48.9861 48.1628 28.7345 24.3592 10.8898 78.0986 49.1020 50.7234 47.0324 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