Gaussian 09 GINC-KIMIK2032 CBGUSER 000262100 EM64L-G09RevD.01 7-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 208.15089999999992 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,6,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:22SO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30250.inp" -scrdir="/scratch/" chk=000262100.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 000262100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 2 3 6 8 14 22 14 7 19 20 21 9 10 12 15 13 16 12 13 14 17 18 1.4421 1.4447 1.7562 1.7431 1.3768 0.9975 1.2088 1.4427 1.044 1.0345 1.0294 1.3965 1.3971 1.3987 1.0955 1.3983 1.0975 1.4025 1.4014 1.4873 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 14 1 1 7 6 6 20 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 6 8 6 8 8 22 7 19 19 20 21 21 9 10 10 12 15 15 13 16 16 13 14 14 11 17 17 11 18 18 5 11 11 122.3769 108.2658 108.1445 106.4423 109.2577 100.0641 112.1914 111.4793 113.3684 106.642 108.601 107.0954 105.1423 119.7974 119.4912 120.7081 119.8025 120.5484 119.6466 119.88 120.3471 119.7691 120.7616 117.9877 121.2505 119.4452 120.6624 119.8922 119.3992 120.6988 119.9018 119.6726 111.3316 128.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 22 22 1 1 19 19 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 14 14 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 7 19 7 19 7 19 9 10 9 10 9 10 5 11 20 21 20 21 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 4 5 4 5 -98.3877 21.9628 34.8754 155.2258 148.5556 -91.0939 167.9797 -11.3701 32.631 -146.7188 -78.87 101.7802 -0.2647 179.8296 -51.4854 -164.5559 -175.7142 71.2153 -179.9491 -0.5231 -0.6074 178.8186 179.901 0.6063 0.5573 -178.7375 0.183 -179.9347 -179.2481 0.6341 -0.083 -179.9286 179.2158 -0.6298 0.2886 -179.5946 -179.8455 0.2714 -0.3386 179.5083 179.7999 -0.3533 -179.2478 0.8576 0.6175 -179.2771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4905 LenP2D= 16348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.64D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00261 0.00647 0.00889 0.00933 0.01586 0.01714 0.01778 0.01998 0.02073 0.02084 0.02094 0.02106 0.02118 0.02128 0.02151 0.02598 0.05472 0.06320 0.08246 0.09006 0.11543 0.12572 0.15544 0.15878 0.15974 0.16000 0.16205 0.16482 0.17165 0.18461 0.20876 0.22026 0.23269 0.24314 0.24556 0.25127 0.25695 0.26563 0.28019 0.33954 0.34173 0.34300 0.34436 0.35793 0.39584 0.41250 0.41690 0.41839 0.43023 0.44197 0.45351 0.45500 0.46172 0.47301 0.49154 0.50198 0.57993 0.63850 1.01296 RFO step: Lambda=-5.27145357D-08. 1 2 3 0.00230658 0.00000377 0.00000000 0.00000324 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.11899 3.14853 4.49006 3.57570 2.65010 1.87949 2.36994 2.54439 1.98039 1.94576 1.93080 2.65728 2.65646 2.66313 2.06765 2.66612 2.06858 2.68285 2.68146 2.81540 2.06852 2.06551 2.10508 2.01013 1.85383 1.61206 1.83072 2.04906 1.90141 1.72195 1.55380 1.90053 2.16383 2.00721 2.02124 2.07340 2.05305 2.15673 2.05767 2.09937 2.12549 2.05954 2.09658 2.12667 2.10355 2.05545 2.12414 2.09573 2.11386 2.07359 2.09303 2.10649 2.08366 2.12634 1.96337 2.19347 -2.10818 -0.20639 0.08446 1.98625 1.97164 -2.40975 2.69873 -0.43809 0.45138 -2.68543 -1.30644 1.83993 -0.00366 3.13910 1.11162 -1.56458 -0.49314 3.11384 3.13637 -0.04354 -0.01030 3.09297 -3.13705 0.03407 0.00957 -3.10250 -0.00142 3.13505 -3.10409 0.03238 0.00289 -3.13688 3.11442 -0.02536 0.01344 -3.12314 -3.13785 0.00875 -0.01419 3.12561 3.13749 -0.00589 -3.13439 0.00842 -0.00262 3.14019 -0.00016 0.00010 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00038 0.00103 0.00016 0.00007 0.00000 -0.00010 -0.00004 0.00004 0.00011 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00001 0.00000 -0.00015 0.00002 0.00019 -0.00037 -0.00036 0.00059 0.00009 -0.00030 -0.00085 -0.00006 -0.00014 -0.00008 -0.00015 -0.00006 0.00007 -0.00001 -0.00002 -0.00007 0.00009 0.00001 0.00011 -0.00012 -0.00003 -0.00003 0.00006 0.00004 -0.00007 0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00007 0.00005 -0.00149 -0.00169 -0.00188 -0.00207 -0.00236 -0.00256 -0.00201 -0.00198 -0.00173 -0.00171 -0.00131 -0.00128 -0.00002 0.00004 -0.00195 -0.00100 -0.00093 0.00002 -0.00004 -0.00003 -0.00007 -0.00006 0.00002 0.00004 0.00004 0.00007 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00006 0.00006 0.00006 0.00001 0.00002 -0.00009 -0.00001 -0.00004 0.00003 0.00010 0.00017 0.00006 0.00012 -0.00003 0.00002 -0.00034 -0.00009 -0.00002 0.00000 0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00001 0.00012 -0.00027 0.00006 0.00025 0.00005 -0.00018 -0.00011 0.00012 -0.00012 -0.00001 -0.00003 0.00002 0.00010 -0.00005 0.00005 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00066 -0.00068 -0.00047 -0.00050 -0.00030 -0.00033 -0.00046 -0.00048 -0.00067 -0.00068 -0.00093 -0.00095 -0.00002 0.00001 -0.00020 -0.00045 -0.00011 -0.00036 0.00005 -0.00004 0.00007 -0.00002 0.00006 0.00004 0.00005 0.00002 -0.00007 -0.00007 0.00002 0.00002 -0.00015 0.00001 -0.00012 0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00014 -0.00002 0.00008 -0.00008 -0.00012 -0.00009 -0.00006 -0.00002 -0.00047 0.00041 0.00068 0.00007 0.00005 0.00000 -0.00003 -0.00002 0.00003 0.00008 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00024 0.00025 -0.00012 -0.00030 0.00041 -0.00002 -0.00018 -0.00096 -0.00007 -0.00017 -0.00006 -0.00005 -0.00011 0.00011 -0.00001 -0.00001 -0.00013 0.00014 0.00001 0.00014 -0.00015 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00214 -0.00237 -0.00234 -0.00257 -0.00267 -0.00289 -0.00247 -0.00246 -0.00240 -0.00239 -0.00224 -0.00223 -0.00004 0.00006 -0.00215 -0.00144 -0.00104 -0.00034 0.00001 -0.00007 0.00000 -0.00007 0.00008 0.00008 0.00009 0.00009 -0.00006 -0.00006 0.00002 0.00002 -0.00011 -0.00003 -0.00011 -0.00002 0.00003 0.00003 0.00005 0.00005 0.00005 -0.00003 0.00004 -0.00005 -0.00002 0.00008 0.00000 0.00010 3.11852 3.14894 4.49074 3.57577 2.65015 1.87949 2.36991 2.54436 1.98042 1.94584 1.93083 2.65728 2.65648 2.66312 2.06765 2.66612 2.06857 2.68284 2.68145 2.81540 2.06852 2.06551 2.10505 2.00989 1.85408 1.61194 1.83042 2.04948 1.90140 1.72177 1.55284 1.90046 2.16366 2.00715 2.02118 2.07329 2.05316 2.15672 2.05766 2.09923 2.12563 2.05955 2.09672 2.12653 2.10354 2.05545 2.12415 2.09575 2.11383 2.07359 2.09302 2.10647 2.08369 2.12637 1.96331 2.19350 -2.11032 -0.20876 0.08212 1.98368 1.96898 -2.41264 2.69626 -0.44055 0.44898 -2.68783 -1.30868 1.83770 -0.00370 3.13916 1.10947 -1.56603 -0.49418 3.11350 3.13637 -0.04361 -0.01031 3.09290 -3.13697 0.03415 0.00965 -3.10241 -0.00147 3.13499 -3.10406 0.03240 0.00278 -3.13691 3.11431 -0.02538 0.01347 -3.12311 -3.13780 0.00881 -0.01413 3.12558 3.13753 -0.00594 -3.13441 0.00850 -0.00262 3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000019 0.009475 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.481693e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 2 3 6 8 14 22 14 7 19 20 21 9 10 12 15 13 16 12 13 14 17 18 1.6505 1.6661 2.376 1.8922 1.4024 0.9946 1.2541 1.3464 1.048 1.0297 1.0217 1.4062 1.4057 1.4093 1.0942 1.4109 1.0946 1.4197 1.419 1.4898 1.0946 1.093 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 14 1 1 7 6 6 20 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 6 8 6 8 8 22 7 19 19 20 21 21 9 10 10 12 15 15 13 16 16 13 14 14 11 17 17 11 18 18 5 11 11 120.6121 115.1719 106.2168 92.3641 104.8923 117.4028 108.943 98.6603 89.0262 108.8923 123.9786 115.0047 115.8083 118.797 117.631 123.5714 117.8958 120.285 121.7815 118.0028 120.1253 121.8494 120.5247 117.7688 121.7041 120.0766 121.115 118.8077 119.9217 120.693 119.3852 121.8305 112.4929 125.6765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 6 6 22 22 1 1 19 19 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 13 13 14 14 12 12 14 14 12 12 13 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 14 14 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 7 19 7 19 7 19 9 10 9 10 9 10 5 11 20 21 20 21 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 4 5 4 -120.7899 -11.8253 4.8393 113.8039 112.9669 -138.0685 154.6256 -25.1008 25.8624 -153.864 -74.8536 105.42 -0.2095 179.8572 63.6912 -89.6441 -28.2547 178.41 179.7006 -2.4948 -0.5904 177.2142 -179.7397 1.9523 0.5481 -177.76 -0.0812 179.625 -177.851 1.8553 0.1658 -179.7302 178.443 -1.453 0.7702 -178.9428 -179.7854 0.5016 -0.8129 179.0844 179.765 -0.3377 -179.5874 0.4824 -0.15 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,7,6,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:22SO1O1OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442088 0.000000 1.444701 2.529433 0.000000 6.662063 7.000140 7.451132 0.000000 6.820296 7.570514 7.265778 2.237040 0.000000 1.756239 2.598383 2.570577 7.238839 7.282050 0.000000 2.649748 3.420856 2.815055 8.612552 8.482174 1.442671 0.000000 1.743061 2.585237 2.605094 4.960127 5.101833 2.681890 3.922048 0.000000 2.721717 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74092 1.22755 0.97508 1.00606 1.15819 0.39300 1.80071 1.80093 1.79794 0.20791 0.20695 0.20910 0.76376 0.76409 0.71989 0.46770 0.19180 0.45901 1.13253 0.85903 0.95904 1.00999 1.23621 1.00389 1.17480 0.45233 0.29941 0.41098 1.13253 0.85905 0.95761 1.02592 1.21589 1.02290 1.17316 0.43842 0.31183 0.42406 1.13229 0.85946 0.94785 0.88064 1.03816 1.16795 1.26309 0.26094 0.38159 0.51233 1.13245 0.85921 0.97352 0.83624 1.23865 1.14772 1.02328 0.36179 0.28664 0.35140 1.15955 0.83072 0.84774 0.83298 0.99696 1.02980 0.96196 0.30192 0.28530 0.28836 1.15955 0.83083 0.86334 0.81673 0.95703 1.03984 1.00478 0.30386 0.30124 0.22591 1.17426 0.81386 0.75326 0.51884 0.86050 0.95531 0.84824 -0.09700 0.02869 0.22197 1.17436 0.81401 0.75550 0.53012 0.93689 0.93055 0.75414 0.02851 0.09755 0.18381 1.17436 0.81401 0.75267 0.54939 0.92517 0.93924 0.75978 -0.04402 0.16475 0.21346 1.17433 0.81394 0.75986 0.43201 0.89135 0.93482 0.79766 -0.05346 -0.22506 0.20336 1.17437 0.81399 0.75494 0.56385 0.92291 0.94469 0.75148 0.05851 0.15401 0.21170 1.17438 0.81398 0.75523 0.56492 0.93469 0.93719 0.74621 0.04604 0.12848 0.20054 1.17454 0.81386 0.80934 0.18076 0.92445 0.81102 0.74910 0.14262 0.10916 0.16029 0.50917 0.21796 0.50637 0.20543 0.50903 0.21049 0.50845 0.20058 0.48542 0.17455 0.49392 0.19334 0.50229 0.20206 0.46733 0.14159 -2.7191 -0.5956 -3.4402 4.4252 -93.9758 -87.3080 -88.6259 13.2079 -16.6001 1.0662 -4.0059 2.6619 1.3440 13.2079 -16.6001 1.0662 -185.9431 36.6198 -14.6135 -20.9580 -6.6289 -47.3413 -11.4761 11.2384 -10.9545 -4.9446 -3919.2494 -526.5689 -321.9207 444.0670 -215.8898 105.6939 57.5534 -82.6080 60.5266 -821.1361 -677.4663 -154.8731 32.7935 -55.6888 32.0216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,4,5,2,3,1;6,7/E:(1,2)(3,4)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3;1.2/rA:22S3O1O1OO1N2NC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.650499 0.000000 1.666130 2.881113 0.000000 6.848012 7.225179 7.691655 0.000000 6.945081 7.767125 7.343011 2.322632 0.000000 2.376037 3.421364 2.957724 8.280346 8.221402 0.000000 2.902045 4.099062 2.671401 9.044126 8.693280 1.346432 0.000000 1.892180 2.837050 2.824323 5.001354 5.082379 3.655721 4.270682 0.000000 2.849747 4.091832 3.086540 4.856083 4.300899 4.245952 4.558082 1.406173 0.000000 2.832605 3.085194 4.071733 4.184319 4.890895 4.542086 5.397367 1.405740 2.477816 0.000000 4.670797 5.364857 5.357060 2.405185 2.443735 6.135995 6.759106 2.778695 2.450908 2.449731 0.000000 4.158587 5.211551 4.469855 3.706254 2.892484 5.502783 5.886230 2.411982 1.409265 2.843854 1.419701 0.000000 4.149161 4.471266 5.197464 2.773478 3.709158 5.735441 6.556398 2.414327 2.846720 1.410852 1.418966 2.464831 0.000000 6.160093 6.812167 6.783377 1.402374 1.254119 7.546569 8.158463 4.267939 3.793843 3.826835 1.489847 2.491204 2.540690 0.000000 2.957276 4.413742 2.625595 5.844219 4.987629 4.069142 4.057273 2.174004 1.094152 3.457898 3.454288 2.192585 3.939932 4.682194 0.000000 2.925445 2.610549 4.386799 4.851531 5.865389 4.588937 5.571860 2.172318 3.457412 1.094646 3.454456 3.937711 2.195145 4.731120 4.341602 0.000000 5.035483 6.197381 5.083433 4.044252 2.553960 6.213916 6.438305 3.418137 2.185980 3.938072 2.170578 1.094613 3.446142 2.665611 2.551373 5.032005 0.000000 5.014222 5.070905 6.175339 2.405845 4.009564 6.565401 7.483579 3.415778 3.939543 2.181623 2.174903 3.448876 1.093020 2.756332 5.032744 2.546534 4.336572 0.000000 2.580537 3.103287 3.341759 8.764452 8.923253 1.047976 1.955732 4.118967 4.946017 4.816060 6.709086 6.213762 6.113637 8.149226 4.864390 4.623737 7.012194 6.846707 0.000000 3.108959 4.078636 2.545434 9.636075 9.297493 2.103019 1.029654 4.708502 5.045257 5.847829 7.320505 6.429701 7.075706 8.751624 4.485324 5.948898 6.985628 8.001161 2.309498 0.000000 3.303151 4.733415 2.820298 8.863326 8.267058 2.004947 1.021733 4.304364 4.271253 5.542528 6.541228 5.523704 6.553425 7.865550 3.611960 5.903479 5.925430 7.542093 2.856649 1.737860 0.000000 7.810176 8.214263 8.594916 0.994584 2.389940 9.204181 9.942398 5.947050 5.690451 5.175384 3.261524 4.443804 3.764834 1.965049 6.626182 5.842029 4.588845 3.367288 9.718985 10.550343 9.711738 0.000000 1.4810992 0.2578262 0.2382433 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4823 LenP2D= 15834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.79D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1078.27959319572 -1078.44183011888 -0.162236923158 -1078.56880789622 -0.126977777346 -1077.87693906290 0.691868833321 -1078.76953007539 -0.892591012486 -1078.81090018714 -0.041370111750 -1078.82178311764 -0.010882930496 -1078.82255261657 -0.000769498939 -1078.82266357385 -0.000110957278 -1078.82267895108 -0.000015377228 -1078.82268031187 -0.000001360787 -1078.82261748962 0.000062822246 -1078.82261746195 0.000000027665 -1078.82261761339 -0.000000151435 -1078.82261767453 -0.000000061143 -1078.82261769231 -0.000000017778 -1078.82261769358 -0.000000001268 -1078.82261769360 -0.000000000020 -1078.82261769361 -0.000000000008 -1078.82261769360 0.000000000009 -1078.82261769 20 1.076605229846e+03 -4.570770940971e+03 1.399581197876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06976622e+00 -2.34338250e-01 -1.35346084e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.060299025 -0.006335417 -0.108194701 0.036015939 -0.171340297 0.088981103 0.070496429 0.162112841 0.066193172 -0.009124818 -0.028666177 0.006065427 -0.024132500 0.064984514 -0.018213997 -0.009174911 -0.008219552 -0.046420081 0.028439932 0.017814091 -0.005668534 -0.050003040 0.003977242 -0.008438793 0.004035538 0.015956221 -0.002700336 0.003979520 -0.016895713 0.003660453 -0.011949981 0.003713961 -0.002476046 0.002643621 0.008986564 -0.001068231 -0.002342417 -0.008926521 0.002312437 0.021098470 -0.042855226 0.012538830 0.000947288 -0.000953484 0.000376005 0.001076627 0.002134545 -0.000253482 -0.000893435 -0.000656481 0.000004483 0.000592704 0.001677814 -0.000302963 -0.004789210 0.004397388 0.011857258 -0.000712839 -0.001128420 0.007250382 -0.001211099 -0.003094850 -0.005194866 0.005307207 0.003316959 -0.000307518 0.171340297 0.039965541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.93612699897 -1078.93614296109 -0.000015962119 -1078.93613651210 0.000006448990 -1078.93614309916 -0.000006587054 -1078.93614355607 -0.000000456915 -1078.93614356462 -0.000000008551 -1078.93614360063 -0.000000036011 -1078.93614360402 -0.000000003385 -1078.93614360426 -0.000000000237 -1078.93614360428 -0.000000000024 -1078.93614360425 0.000000000026 -1078.93614360 11 1.074835340256e+03 -4.457034085643e+03 1.344953287996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.245371 -18.822634 -18.777728 -18.761554 -18.755805 -14.098029 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0.634217 0.639573 0.641979 0.675102 0.683963 0.688786 0.718626 0.747850 0.751816 0.782074 0.804028 0.813906 0.827399 0.830885 0.840975 0.865934 0.870512 0.895276 0.916096 0.935855 0.950274 0.959441 0.991720 1.030829 1.064652 1.093785 1.126108 1.175297 1.236903 1.259977 1.328090 1.386800 1.436122 1.565504 1.573299 1.708443 5.070639 5.109949 5.173000 7.333543 22.231216 22.448929 22.543267 22.546330 22.622046 22.691381 22.749849 31.255776 31.406823 41.399285 41.443358 41.447781 41.529866 191.570002 121.097404 29.116159 29.117122 29.120359 29.120025 22.047925 22.050169 15.956882 15.953787 15.954224 15.954501 15.954473 15.954322 15.954782 18.402467 17.464157 17.469296 17.476874 2.507954 2.086485 2.848038 2.586789 2.851054 1.545871 1.774935 1.943224 1.637305 2.171051 2.174909 1.752492 1.428912 1.739872 1.418284 1.636212 1.848441 1.623225 1.704707 1.743801 1.868301 1.598012 1.279187 2.471661 1.931614 1.333541 1.987776 1.570176 1.882268 2.348062 1.813388 1.410382 1.256927 2.464376 2.166503 2.249870 2.327012 2.270127 2.507986 1.952499 1.417932 2.832405 2.593099 2.302021 2.467968 1.678620 1.614066 1.633186 1.820087 1.416839 1.452886 2.156282 1.267445 1.848753 1.699920 1.915897 1.576662 1.084982 1.687730 1.340141 1.367831 1.846446 1.387760 1.626612 1.551400 1.665049 1.667145 1.936213 1.664449 1.631340 2.097043 1.617538 1.663244 1.885241 2.399844 2.074302 2.114012 1.771998 2.184288 2.257274 2.408872 2.000381 1.846830 2.272336 2.185671 2.465789 2.384256 2.606487 2.364863 3.417367 2.586031 2.503109 2.309620 2.364601 2.601235 2.449074 2.460518 2.674244 2.561681 2.652469 2.639087 2.608420 2.667330 3.052840 2.797348 2.745894 2.739619 2.874149 2.648617 3.058007 2.925813 2.879892 2.929473 3.014578 2.992021 3.097486 2.987335 2.896893 3.425168 2.743426 2.902611 3.650354 3.031559 4.352679 3.025928 4.835763 4.602679 5.177572 13.859676 13.852714 13.843335 29.730114 57.410687 57.406201 57.404358 57.406929 57.391137 57.397190 57.383129 80.101924 80.046429 105.859388 105.853216 105.853652 105.841472 495.275412 1.074835340256D+03 PT3731.300S Wed Mar 7 22:54:53 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C H H H H H H H H 1.109403 -0.538209 -0.561363 -0.444294 -0.210919 -0.535295 -0.503106 -0.077915 -0.205450 -0.248809 0.271172 -0.350443 -0.301647 0.124863 0.272871 0.288198 0.280477 0.290970 0.340026 0.312743 0.295651 0.391076 0.00000 -14.09803 -14.08505 -10.05134 -9.96674 -9.95113 -9.94187 -9.94048 -9.93983 -9.93976 -7.83959 -5.86041 -5.85854 -5.85355 -1.02819 -0.96873 -0.94757 -0.93682 -0.85927 -0.81630 -0.73429 -0.72191 -0.71066 -0.64739 -0.59610 -0.58028 -0.55348 -0.54373 -0.50037 -0.48896 -0.45782 -0.43789 -0.42665 -0.41719 -0.41438 -0.41207 -0.40650 -0.37967 -0.36942 -0.35843 -0.34904 -0.33141 -0.32475 -0.28851 -0.28443 -0.26150 -0.25878 -0.24700 -0.24171 -0.23656 -0.23101 -0.20669 -0.13641 -0.10980 -0.06808 -0.04695 -0.00831 -0.00496 0.00768 0.02748 0.02999 0.05121 0.08488 0.08997 0.09483 0.13054 0.13946 0.14607 0.15103 0.17040 0.18217 0.19067 0.20498 0.23917 0.24204 0.26167 0.27796 0.29880 0.31014 0.31613 0.32408 0.33911 0.35882 0.36183 0.36376 0.37626 0.38319 0.38466 0.39240 0.40212 0.40976 0.41072 0.42575 0.43415 0.45377 0.46430 0.47419 0.47940 0.50104 0.50778 0.54936 0.57272 0.58617 0.59553 0.60121 0.60675 0.63422 0.63957 0.64198 0.67510 0.68396 0.68879 0.71863 0.74785 0.75182 0.78207 0.80403 0.81391 0.82740 0.83089 0.84097 0.86593 0.87051 0.89528 0.91610 0.93585 0.95027 0.95944 0.99172 1.03083 1.06465 1.09378 1.12611 1.17530 1.23690 1.25998 1.32809 1.38680 1.43612 1.56550 1.57330 1.70844 5.07064 5.10995 5.17300 7.33354 22.23122 22.44893 22.54327 22.54633 22.62205 22.69138 22.74985 31.25578 31.40682 41.39929 41.44336 41.44778 41.52987 191.57000 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 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74113 1.22722 0.97922 1.00459 1.15468 0.63881 1.79575 1.79425 1.80019 0.21041 0.20895 0.20957 0.67178 0.67120 0.72844 0.53801 0.26678 0.54981 1.13288 0.85894 0.97928 1.01739 1.23287 0.96452 1.05149 0.51671 0.38575 0.42141 1.13286 0.85897 0.97547 1.01703 1.18613 0.88775 1.17694 0.50475 0.33940 0.50594 1.13236 0.85939 0.95273 0.89181 1.02502 1.16009 1.26150 0.24716 0.39666 0.51021 1.13254 0.85915 0.97680 0.85738 1.25821 1.09220 1.02148 0.39950 0.27976 0.36607 1.16024 0.82997 0.92373 0.88591 0.97237 0.85468 0.93941 0.28191 0.05639 0.35583 1.15927 0.83127 0.85307 0.69661 1.04074 0.95851 1.07400 0.32184 0.14749 0.36587 1.17451 0.81389 0.75401 0.62452 0.80136 0.93641 0.81453 -0.03251 0.01387 0.21790 1.17438 0.81405 0.75490 0.53598 0.93210 0.92097 0.76302 0.03366 0.08371 0.20501 1.17438 0.81405 0.75500 0.54177 0.91432 0.93567 0.76499 -0.03597 0.14502 0.20999 1.17436 0.81399 0.75818 0.43692 0.88426 0.92174 0.80359 -0.06795 -0.19251 0.20151 1.17441 0.81401 0.75657 0.56683 0.91664 0.93731 0.74734 0.04686 0.16092 0.21226 1.17441 0.81401 0.75661 0.56830 0.93087 0.92420 0.74628 0.05643 0.12807 0.20669 1.17464 0.81388 0.80814 0.22815 0.90772 0.80057 0.73288 0.13847 0.10196 0.17025 0.50742 0.21136 0.50581 0.20321 0.50869 0.21128 0.50975 0.20593 0.49773 0.20737 0.48249 0.16732 0.49061 0.14856 0.47118 0.13963 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 S O O O O N N C C C C C C C H H H H H H H H 0.809191 -0.561245 -0.585243 -0.436930 -0.243092 -0.260439 -0.448661 -0.118481 -0.217781 -0.219223 0.265925 -0.333147 -0.305872 0.123334 0.281226 0.290980 0.280030 0.284316 0.294898 0.350190 0.360836 0.389188 0.00000 3.78435467e-01 4.49657626e-02 -1.33062298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9619 0.1143 -3.3821 3.5181 -66.6421 -89.2423 -96.0171 13.1260 -16.4636 -1.1003 17.3250 -5.2751 -12.0499 13.1260 -16.4636 -1.1003 -2.2866 46.9725 17.3931 -9.6906 -13.7167 -37.2847 -34.4672 28.9473 -8.4368 -7.9807 -3238.6705 -600.7364 -439.9551 379.7671 -159.4125 149.9904 78.3701 86.8644 69.7418 -894.7147 -872.0413 -177.3324 42.1699 -42.6785 82.4270 0 -1078.9361436 7.367E-9 3.807E-5 12.8807394,-3.9219378,-8.9588016,9.7588566,-12.2403097,-0.8180523 C01 [X(C7H8N2O4S1)] 0.3784355 0.0449658 -1.330623 @ -0.000016101 -0.000214329 0.000097381 -0.000014072 0.000120417 -0.000104090 0.000034620 0.000092947 0.000015933 -0.000000914 -0.000010204 0.000004744 -0.000015651 0.000017763 0.000000327 -0.000012695 -0.000004287 -0.000025199 0.000004688 0.000014367 -0.000003723 -0.000002028 0.000001617 -0.000007188 -0.000011247 0.000009448 0.000006526 0.000008154 0.000000676 -0.000010118 -0.000013994 0.000000261 0.000002621 0.000008952 -0.000003321 0.000004422 -0.000000735 -0.000001596 -0.000002852 0.000031769 -0.000018457 0.000014081 0.000005602 -0.000003774 0.000004310 -0.000003778 -0.000002846 -0.000002136 -0.000003256 -0.000000158 0.000006297 0.000000882 -0.000003557 0.000000143 0.000006182 0.000001549 -0.000000312 -0.000004034 0.000000718 -0.000003523 -0.000002052 0.000001478 -0.000001946 -0.000000290 0.000001287 0.000004303 208.15089999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,4,5,2,3,1;6,7/E:(1,2)(3,4)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3;1.2/rA:22S3O1O1OO1N2NC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262100 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.15089999999992 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,4,5,2,3,1;6,7/E:(1,2)(3,4)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3;1.2/rA:22S3O1O1OO1N2NC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31497.inp" -scrdir="/scratch/" chk=000262100-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 000262100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000194 0.000055 0.118289 0.036486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.362297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.3092947891 164 380 164 56 56 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 22 22 22 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 0 208.15089999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,4,5,2,3,1;6,7/E:(1,2)(3,4)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3;1.2/rA:22S3O1O1OO1N2NC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.650498 0.000000 1.666130 2.881112 0.000000 6.848012 7.225179 7.691655 0.000000 6.945082 7.767125 7.343012 2.322633 0.000000 2.376037 3.421365 2.957725 8.280346 8.221403 0.000000 2.902045 4.099062 2.671401 9.044126 8.693280 1.346432 0.000000 1.892180 2.837050 2.824323 5.001355 5.082380 3.655721 4.270682 0.000000 2.849748 4.091832 3.086540 4.856083 4.300899 4.245953 4.558082 1.406173 0.000000 2.832605 3.085194 4.071733 4.184319 4.890895 4.542086 5.397367 1.405739 2.477816 0.000000 4.670797 5.364857 5.357060 2.405185 2.443735 6.135996 6.759107 2.778696 2.450908 2.449731 0.000000 4.158588 5.211550 4.469855 3.706255 2.892484 5.502783 5.886230 2.411983 1.409266 2.843854 1.419701 0.000000 4.149161 4.471266 5.197463 2.773478 3.709159 5.735442 6.556398 2.414326 2.846720 1.410852 1.418966 2.464831 0.000000 6.160093 6.812167 6.783377 1.402375 1.254119 7.546570 8.158463 4.267939 3.793843 3.826835 1.489846 2.491204 2.540690 0.000000 2.957276 4.413741 2.625595 5.844219 4.987629 4.069142 4.057273 2.174004 1.094152 3.457897 3.454288 2.192586 3.939932 4.682194 0.000000 2.925445 2.610549 4.386799 4.851531 5.865389 4.588938 5.571860 2.172318 3.457411 1.094645 3.454456 3.937711 2.195144 4.731120 4.341602 0.000000 5.035484 6.197381 5.083434 4.044252 2.553960 6.213917 6.438306 3.418138 2.185980 3.938072 2.170578 1.094613 3.446142 2.665611 2.551374 5.032005 0.000000 5.014222 5.070905 6.175339 2.405845 4.009564 6.565402 7.483580 3.415778 3.939543 2.181624 2.174903 3.448875 1.093021 2.756333 5.032744 2.546534 4.336571 0.000000 2.580537 3.103287 3.341758 8.764452 8.923253 1.047975 1.955732 4.118966 4.946017 4.816060 6.709086 6.213762 6.113636 8.149227 4.864389 4.623737 7.012194 6.846707 0.000000 3.108960 4.078636 2.545434 9.636075 9.297494 2.103019 1.029654 4.708502 5.045258 5.847830 7.320506 6.429701 7.075706 8.751625 4.485324 5.948898 6.985628 8.001162 2.309497 0.000000 3.303152 4.733416 2.820299 8.863326 8.267058 2.004947 1.021734 4.304364 4.271253 5.542528 6.541228 5.523704 6.553425 7.865550 3.611960 5.903479 5.925430 7.542093 2.856649 1.737860 0.000000 7.810177 8.214263 8.594916 0.994584 2.389940 9.204181 9.942398 5.947051 5.690451 5.175384 3.261524 4.443804 3.764834 1.965049 6.626182 5.842030 4.588844 3.367288 9.718986 10.550343 9.711738 0.000000 C7H8N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,4,5,2,3,1;6,7/E:(1,2)(3,4)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3;1.2/rA:22S3O1O1OO1N2NC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;;;;s6;s1;s8;s8;;s9s11;s10s11;s4s5s11;s9;s10;s12;s13;s6;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4810992 0.2578262 0.2382432 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= 5460 NPrTT= 27812 LenC2= 4823 LenP2D= 15834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.79D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1078.39089286701 -1077.61222501351 0.778667853494 -1078.27298988936 -0.660764875845 -1076.14163643188 2.131353457478 -1078.86857072126 -2.726934289375 -1078.85419899565 0.014371725608 -1078.92575789108 -0.071558895434 -1078.93050807664 -0.004750185556 -1078.93438088432 -0.003872807684 -1078.93594031194 -0.001559427623 -1078.93606068863 -0.000120376686 -1078.93606603933 -0.000005350695 -1078.93611218973 -0.000046150408 -1078.93610424468 0.000007945059 -1078.93611242690 -0.000008182228 -1078.93611263088 -0.000000203980 -1078.93611268913 -0.000000058247 -1078.93611273273 -0.000000043598 -1078.93611274755 -0.000000014822 -1078.93611274788 -0.000000000332 -1078.93611274792 -0.000000000035 -1078.93611274792 -0.000000000005 -1078.93611274791 0.000000000018 -1078.93611275 23 1.074835591851e+03 -4.457034658682e+03 1.344953659294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789934. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 7.64D+02 1.94D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 3.84D+02 3.88D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 1.73D+00 2.38D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 1.78D-03 4.10D-03. 60 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 4.04D-07 5.20D-05. 12 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 4.18D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 8.42D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 9.41D-15 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.835 -13.723 138.076 10.898 3.287 81.421 425.910 -81.617 439.723 75.090 -28.366 252.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.200S Wed Mar 7 22:58:30 2018 -88.24536 -18.82264 -18.77773 -18.76154 -18.75581 -14.09802 -14.08505 -10.05134 -9.96672 -9.95112 -9.94186 -9.94047 -9.93982 -9.93975 -7.83958 -5.86040 -5.85853 -5.85354 -1.02820 -0.96873 -0.94757 -0.93681 -0.85927 -0.81629 -0.73428 -0.72191 -0.71066 -0.64738 -0.59610 -0.58027 -0.55348 -0.54373 -0.50036 -0.48896 -0.45782 -0.43788 -0.42664 -0.41719 -0.41438 -0.41207 -0.40650 -0.37967 -0.36942 -0.35842 -0.34904 -0.33140 -0.32474 -0.28851 -0.28444 -0.26150 -0.25878 -0.24700 -0.24171 -0.23655 -0.23101 -0.20669 -0.13640 -0.10979 -0.06808 -0.04694 -0.00831 -0.00496 0.00770 0.02749 0.02999 0.05121 0.08488 0.08998 0.09483 0.13054 0.13947 0.14609 0.15104 0.17041 0.18219 0.19070 0.20499 0.23922 0.24212 0.26168 0.27799 0.29880 0.31016 0.31613 0.32411 0.33912 0.35885 0.36183 0.36377 0.37627 0.38322 0.38465 0.39240 0.40217 0.40977 0.41073 0.42576 0.43417 0.45377 0.46429 0.47420 0.47940 0.50105 0.50778 0.54934 0.57272 0.58617 0.59553 0.60122 0.60678 0.63421 0.63956 0.64197 0.67510 0.68395 0.68880 0.71864 0.74786 0.75184 0.78206 0.80406 0.81391 0.82742 0.83089 0.84097 0.86593 0.87053 0.89528 0.91614 0.93587 0.95029 0.95946 0.99175 1.03086 1.06468 1.09383 1.12611 1.17534 1.23693 1.26000 1.32813 1.38681 1.43612 1.56549 1.57331 1.70842 5.07064 5.10997 5.17301 7.33356 22.23122 22.44893 22.54328 22.54634 22.62206 22.69139 22.74986 31.25578 31.40682 41.39929 41.44336 41.44778 41.52987 191.57001 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 S O O O O N N C C C C C C C H H H H H H H H 0.809236 -0.561261 -0.585270 -0.436942 -0.243080 -0.260506 -0.448623 -0.118317 -0.217761 -0.219439 0.265994 -0.333162 -0.305870 0.123304 0.281228 0.291020 0.280033 0.284307 0.294909 0.350193 0.360818 0.389189 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 S O O O O N N C C C C C C C 0.809236 -0.561261 -0.585270 -0.047753 -0.243080 0.034403 0.262388 -0.118317 0.063467 0.071581 0.265994 -0.053128 -0.021563 0.123304 0.00000 4.20208724e-01 -7.07221150e-01 1.11319586e+00 2.26834848e+02 -1.37229036e+01 1.38076086e+02 1.08976577e+01 3.28680780e+00 8.14214682e+01 -14.0321 -3.9284 -0.0024 0.0013 0.0013 4.6626 21.7312 32.2170 58.2532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6213 32.0133 58.2323 72.3683 74.3470 90.8047 126.0908 188.6608 194.0336 220.7863 250.9937 312.9804 325.7201 375.7268 389.5703 408.5044 415.5892 466.4790 489.8293 507.4394 596.5169 612.7333 617.4880 671.6552 685.6414 743.7810 754.1221 756.7133 859.8418 870.7353 876.5548 923.8661 991.7854 994.3238 1000.4384 1018.4923 1046.2874 1107.3034 1132.6950 1146.8973 1179.8796 1239.7506 1286.9208 1322.3593 1390.0045 1392.8999 1438.2728 1465.7962 1584.7930 1595.4405 1645.0463 1688.2229 3154.9202 3157.2284 3172.2585 3184.0175 3269.1200 3410.5233 3533.3466 3599.4699 6.2698 5.1873 2.8682 6.3911 7.1420 4.8367 9.9914 9.3688 7.3667 5.0864 7.2492 4.5992 6.0795 6.4280 6.8978 2.8455 2.0006 3.5106 5.8821 4.3623 1.2656 4.7435 7.0593 1.3989 3.6603 6.1333 10.1540 3.9244 1.2922 1.7375 6.9072 1.0937 2.1269 2.3410 1.3960 4.4905 2.2847 1.3244 1.1380 1.7307 1.1896 4.3021 1.2819 2.6560 3.1526 10.0757 1.3631 2.3988 8.1091 6.1504 8.8951 1.0863 1.0884 1.0901 1.0970 1.0960 1.0765 1.0498 1.0642 1.0967 0.0017 0.0031 0.0057 0.0197 0.0233 0.0235 0.0936 0.1965 0.1634 0.1461 0.2691 0.2654 0.3800 0.5346 0.6168 0.2798 0.2036 0.4501 0.8315 0.6618 0.2653 1.0493 1.5859 0.3718 1.0138 1.9991 3.4023 1.3240 0.5629 0.7762 3.1269 0.5500 1.2326 1.3637 0.8232 2.7445 1.4736 0.9567 0.8602 1.3413 0.9757 3.8958 1.2509 2.7364 3.5888 11.5177 1.6614 3.0366 11.9997 9.2239 14.1826 1.8241 6.3828 6.4023 6.5044 6.5465 6.7786 7.1944 7.8281 8.3714 3.6064 1.2785 14.0666 4.1814 4.4972 15.6016 8.5010 3.7207 12.0051 39.3299 13.1467 37.6336 14.2872 5.6473 10.0957 0.3387 9.3854 38.2288 14.6288 42.9973 68.4448 46.6777 1.1795 685.0300 72.3808 38.4652 23.4858 10.8454 5.1763 43.3988 58.9501 43.9978 41.8086 67.8587 0.7346 218.2377 5.5761 4.0210 27.4800 99.3332 12.9335 207.7062 4.4310 104.3003 27.3478 12.8227 29.0592 7.8300 13.9952 53.7227 284.1262 30.3089 1.9266 2.6511 0.7581 0.5398 26.7904 95.3670 55.8066 41.0685 16 8 8 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