Gaussian 09 GINC-KIMIK2131 CBGUSER 000036293 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06779999999998 0 1 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28948.inp" -scrdir="/scratch/" chk=000036293.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 11 6 6 8 10 10 11 17 11 18 19 9 12 13 14 15 16 1.2349 1.2295 1.2358 1.491 1.4575 1.4055 1.4027 1.4002 1.0142 1.3845 1.0145 1.0145 1.5167 1.0961 1.095 1.0949 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 10 11 3 11 11 18 4 4 4 9 9 12 8 8 8 14 14 15 1 1 4 2 2 5 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 10 10 11 17 17 4 18 19 19 9 12 13 12 13 13 14 15 16 15 16 16 4 5 5 5 7 7 118.4186 120.7867 120.7948 125.3081 119.0502 115.6417 113.6268 121.8152 121.1252 117.0596 110.1415 108.8225 110.8436 108.8745 111.4105 106.6352 111.3318 111.2682 110.278 107.6999 108.06 108.0696 122.6177 122.2341 115.1482 125.4898 122.8879 111.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 6 10 10 10 6 6 8 8 11 11 17 17 10 10 17 17 18 18 19 19 4 4 4 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 3 3 9 12 13 9 12 13 1 5 1 5 1 4 1 4 2 7 2 7 2 5 2 5 14 15 16 14 15 16 14 15 16 -0.0083 179.9995 90.0037 -150.7178 -33.755 -90.004 29.2745 146.2373 179.9969 -0.0564 0.0049 179.9515 0.0016 -179.9453 179.9962 0.0493 -0.001 -179.9271 -179.9957 0.0782 -179.9898 -0.0614 0.0424 179.9707 -61.3722 58.7772 178.6878 179.3809 -60.4697 59.441 62.0567 -177.7939 -57.8832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3171 LenP2D= 11186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.62D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00868 0.01030 0.01583 0.01649 0.01672 0.01681 0.01785 0.01890 0.01896 0.03361 0.04409 0.04796 0.05304 0.05590 0.05874 0.09395 0.12695 0.12898 0.14009 0.15986 0.16003 0.16024 0.16073 0.17016 0.21734 0.22439 0.23730 0.24955 0.25021 0.25521 0.27289 0.31356 0.33997 0.34164 0.34219 0.34273 0.34328 0.35790 0.37734 0.39094 0.44030 0.45029 0.45209 0.45424 0.46341 0.48095 0.56689 0.79469 0.87991 0.90757 RFO step: Lambda=-2.51741351D-06. 1 2 3 0.00197091 0.00000547 0.00000000 0.00000301 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.35584 2.36697 2.41327 2.63996 2.80084 2.77077 2.63022 2.70449 1.94638 2.63032 1.92444 1.92259 2.91687 2.08117 2.08584 2.08495 2.08448 2.08683 2.14803 2.03758 2.09719 2.19876 1.98244 2.10198 2.01274 2.17279 2.03493 2.07546 1.95831 1.86304 1.86013 1.93074 1.93194 1.91714 1.94257 1.93289 1.90661 1.90598 1.88718 1.88721 2.08938 2.25129 1.94249 2.18014 2.15469 1.94835 0.00832 3.12033 1.54359 -2.62186 -0.57370 -1.56744 0.55029 2.59845 -3.13548 0.01138 -0.02256 3.12430 0.00609 -3.14139 -3.13715 -0.00144 0.00562 -3.13941 -3.13423 0.00393 -3.13999 0.00497 -0.00192 -3.14014 -1.05717 1.06663 -3.13982 -3.13558 -1.01178 1.06496 1.01837 -3.14102 -1.06428 0.00021 0.00006 0.00023 0.00017 -0.00005 0.00001 0.00000 0.00016 0.00002 -0.00006 -0.00004 0.00008 -0.00009 0.00001 0.00007 -0.00001 0.00004 0.00000 0.00005 -0.00007 0.00002 -0.00008 0.00002 0.00006 0.00079 0.00005 -0.00008 0.00003 0.00004 -0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00005 0.00001 -0.00010 -0.00011 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00014 -0.00014 0.00013 -0.00015 -0.00012 0.00018 -0.00012 0.00019 -0.00006 0.00011 -0.00007 0.00010 0.00010 -0.00006 0.00007 -0.00010 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00061 0.00023 -0.00019 0.00094 -0.00015 -0.00029 -0.00011 0.00003 0.00024 -0.00024 -0.00015 0.00012 0.00031 -0.00007 0.00009 -0.00015 -0.00012 -0.00002 -0.00031 0.00010 0.00018 -0.00014 -0.00040 0.00054 0.00048 0.00025 -0.00104 0.00079 0.00029 -0.00019 -0.00033 -0.00011 -0.00042 0.00079 -0.00019 0.00006 -0.00057 0.00038 0.00016 0.00018 -0.00079 0.00012 0.00067 0.00009 -0.00048 0.00038 -0.00185 -0.00268 0.00054 0.00045 0.00110 0.00140 0.00130 0.00196 0.00308 -0.00117 0.00227 -0.00199 -0.00235 0.00241 -0.00262 0.00214 -0.00140 0.00071 -0.00112 0.00100 0.00083 -0.00124 0.00074 -0.00134 -0.00017 0.00022 0.00012 -0.00005 0.00035 0.00024 -0.00069 -0.00029 -0.00040 -0.00062 -0.00023 0.00051 -0.00111 0.00013 0.00046 0.00009 0.00019 -0.00027 0.00023 0.00012 -0.00003 -0.00062 0.00011 0.00003 0.00017 0.00025 0.00004 0.00060 -0.00040 -0.00019 -0.00010 0.00054 -0.00044 0.00179 -0.00009 0.00093 -0.00085 -0.00027 -0.00021 0.00029 0.00035 0.00047 -0.00066 0.00012 -0.00009 0.00046 -0.00031 -0.00009 -0.00010 0.00108 -0.00002 -0.00106 -0.00009 0.00054 -0.00045 0.00057 0.00096 -0.00289 -0.00277 -0.00349 -0.00329 -0.00317 -0.00389 -0.00001 -0.00158 0.00038 -0.00119 -0.00002 0.00174 0.00074 0.00250 0.00050 0.00209 -0.00030 0.00129 0.00167 0.00012 0.00078 -0.00077 0.00007 -0.00031 -0.00019 0.00028 -0.00010 0.00002 0.00056 0.00019 0.00030 -0.00002 0.00000 0.00031 -0.00017 -0.00003 0.00017 -0.00002 0.00023 -0.00003 -0.00002 -0.00002 0.00009 -0.00030 0.00004 0.00012 0.00003 0.00012 0.00002 0.00029 -0.00029 -0.00001 -0.00024 0.00013 0.00010 0.00227 0.00016 -0.00010 -0.00006 0.00002 -0.00040 -0.00005 0.00023 0.00005 0.00013 -0.00006 -0.00003 -0.00011 0.00007 0.00007 0.00008 0.00029 0.00010 -0.00038 0.00001 0.00007 -0.00007 -0.00127 -0.00172 -0.00236 -0.00232 -0.00239 -0.00190 -0.00186 -0.00193 0.00307 -0.00276 0.00265 -0.00318 -0.00236 0.00415 -0.00188 0.00463 -0.00090 0.00280 -0.00142 0.00228 0.00251 -0.00113 0.00152 -0.00212 -0.00011 -0.00009 -0.00008 0.00023 0.00025 0.00026 -0.00012 -0.00010 -0.00009 2.35582 2.36697 2.41359 2.63979 2.80081 2.77094 2.63019 2.70471 1.94634 2.63031 1.92442 1.92269 2.91657 2.08121 2.08596 2.08497 2.08460 2.08685 2.14833 2.03729 2.09718 2.19853 1.98258 2.10208 2.01501 2.17294 2.03483 2.07541 1.95833 1.86264 1.86009 1.93098 1.93199 1.91727 1.94251 1.93286 1.90649 1.90605 1.88725 1.88729 2.08968 2.25140 1.94211 2.18015 2.15475 1.94828 0.00705 3.11861 1.54123 -2.62418 -0.57610 -1.56934 0.54843 2.59651 -3.13241 0.00863 -0.01991 3.12112 0.00372 -3.13724 -3.13903 0.00319 0.00472 -3.13661 -3.13565 0.00621 -3.13749 0.00385 -0.00040 3.14093 -1.05728 1.06654 -3.13989 -3.13535 -1.01153 1.06522 1.01825 -3.14113 -1.06437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000794 0.000119 0.008310 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872672e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 11 6 6 8 10 10 11 17 11 18 19 9 12 13 14 15 16 1.2467 1.2525 1.277 1.397 1.4821 1.4662 1.3919 1.4312 1.03 1.3919 1.0184 1.0174 1.5435 1.1013 1.1038 1.1033 1.1031 1.1043 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 10 10 11 3 11 11 18 4 4 4 9 9 12 8 8 8 14 14 15 1 1 4 2 2 5 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 10 10 11 17 17 4 18 19 19 9 12 13 12 13 13 14 15 16 15 16 16 4 5 5 5 7 7 123.0733 116.745 120.16 125.9798 113.5855 120.4346 115.3215 124.4915 116.593 118.9152 112.2031 106.7444 106.5778 110.6235 110.6921 109.8443 111.3013 110.7466 109.2405 109.2046 108.1274 108.1294 119.7128 128.9897 111.2967 124.9128 123.4546 111.6323 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 10 6 6 6 10 10 10 6 6 8 8 11 11 17 17 10 10 17 17 18 18 19 19 4 4 4 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 3 3 9 12 13 9 12 13 1 5 1 5 1 4 1 4 2 7 2 7 2 5 2 5 14 15 16 14 15 16 14 15 0.4767 178.7815 88.4412 -150.2214 -32.8709 -89.8079 31.5295 148.88 -179.6497 0.6521 -1.2926 179.0092 0.3487 -179.9886 -179.7453 -0.0825 0.3219 -179.8749 -179.5782 0.225 -179.9084 0.285 -0.1099 180.0835 -60.5714 61.1131 -179.8982 -179.6553 -57.9708 61.0178 58.3482 -179.9673 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 152.06779999999998 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.769153 0.000000 4.602489 6.265912 0.000000 2.317616 4.309417 2.286311 0.000000 2.310947 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13253 0.85913 0.98053 0.84548 1.30687 1.04973 1.02673 0.41203 0.20942 0.36154 1.13249 0.85921 0.97663 0.83370 1.26308 1.08561 1.05017 0.39019 0.24132 0.37233 1.13269 0.85887 0.99294 0.91873 1.01672 1.31253 0.98521 0.19333 0.42019 0.35080 1.15945 0.83069 0.84839 0.72898 0.97791 0.92293 1.10586 0.11782 0.07744 0.41916 1.15908 0.83120 0.82639 0.70069 0.97131 0.99941 1.18256 0.13744 0.16774 0.48506 1.16058 0.82952 0.96932 0.85916 1.01402 0.87085 0.77600 0.06236 0.15966 0.23371 1.15908 0.83136 0.82212 0.71957 0.98745 0.96199 1.20891 0.24564 0.16942 0.55401 1.17422 0.81431 0.73506 0.61659 0.84075 0.90320 0.93075 0.09533 0.14737 0.12276 1.17419 0.81438 0.72807 0.66598 0.93121 0.92956 0.87260 0.20755 0.20475 0.12800 1.17441 0.81447 0.79761 0.08060 0.85410 0.87529 0.79577 0.05380 0.04892 0.14553 1.17444 0.81447 0.79561 0.08444 0.84993 0.87705 0.79033 0.14569 0.03917 0.14318 0.50901 0.22468 0.51062 0.23617 0.51297 0.25750 0.51163 0.24029 0.51221 0.25813 0.49382 0.18428 0.49815 0.19609 0.48652 0.16147 -0.9151 4.0474 -0.6471 4.1997 -59.8009 -68.1166 -63.1152 21.6456 -2.9554 -0.3410 3.8767 -4.4390 0.5624 21.6456 -2.9554 -0.3410 34.9153 17.4981 6.6747 14.8360 25.1467 -4.6951 -2.6424 -0.1608 -2.7389 -2.1751 -1765.3778 -584.6008 -130.6953 170.1358 -48.1486 25.9683 -5.8331 -4.8184 -2.4477 -415.3183 -348.2735 -115.6894 -16.3060 -11.9351 -22.9325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06779999999998 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.946360 0.000000 4.604155 6.226023 0.000000 2.348610 4.392540 2.260207 0.000000 2.382195 2.380960 3.877888 2.359975 0.000000 3.576257 4.954799 1.277049 1.397005 2.600932 0.000000 4.368296 2.329915 5.728526 4.655291 2.335450 4.524087 0.000000 2.835886 5.484710 2.753429 1.482139 3.745123 2.531445 6.075462 0.000000 3.511529 6.122350 3.413715 2.511632 4.530652 3.364240 6.782218 1.543543 0.000000 1.246656 2.967399 3.583991 1.466229 1.391850 2.438242 3.672318 2.555430 3.389543 0.000000 3.022955 1.252547 5.280099 3.744056 1.431152 4.006116 1.391908 5.046368 5.754619 2.515152 0.000000 2.453937 5.306925 3.730688 2.085700 3.956049 3.344923 6.259372 1.101305 2.189270 2.621432 5.090518 0.000000 3.806108 6.329356 2.401628 2.085327 4.409125 2.638169 6.681437 1.103777 2.191998 3.382649 5.775903 1.804578 0.000000 4.242305 6.560658 3.001853 2.797448 4.750351 3.197235 6.884236 2.199344 1.103306 3.847836 6.026809 3.110858 2.541282 0.000000 3.087845 5.582168 4.136339 2.793095 4.331715 3.796273 6.475002 2.192151 1.103060 3.197691 5.373595 2.528097 3.108524 1.798522 0.000000 4.265539 7.035860 4.179524 3.452575 5.550078 4.314035 7.831168 2.173803 1.104304 4.327929 6.754475 2.525212 2.527257 1.787435 1.787259 0.000000 3.218492 3.285646 3.249336 2.374326 1.029978 2.025290 2.499190 3.856093 4.652448 2.036000 2.145328 4.297213 4.319685 4.660825 4.637436 5.700565 0.000000 4.845498 3.259091 5.293821 4.628940 2.544026 4.193025 1.018372 6.103861 6.824277 3.934451 2.140066 6.438440 6.581032 6.785898 6.646402 7.895278 2.273705 0.000000 5.069365 2.541445 6.745741 5.616181 3.264727 5.539724 1.017393 7.006028 7.684484 4.532754 2.059210 7.118525 7.648629 7.817889 7.300305 8.723386 3.514464 1.753310 0.000000 1.9692856 0.6287533 0.4996135 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3161 LenP2D= 11155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.63D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -600.730298629863 -600.607413881857 0.122884748006 -600.558982996737 0.048430885120 -598.662240042190 1.896742954547 -598.662242984865 -0.000002942675 -598.470217507410 0.192025477455 -597.765124852626 0.705092654784 -586.972464500045 10.792660352582 -598.846260818859 -11.873796318814 -600.978277105238 -2.132016286379 -600.977909807467 0.000367297771 -601.061240447609 -0.083330640142 -601.140403523438 -0.079163075829 -601.145165148947 -0.004761625509 -601.146301107686 -0.001135958739 -601.146464716728 -0.000163609042 -601.146482135916 -0.000017419188 -601.146489255453 -0.000007119537 -601.146492001670 -0.000002746217 -601.146492829688 -0.000000828017 -601.146492835811 -0.000000006123 -601.146492837555 -0.000000001744 -601.146492837604 -0.000000000049 -601.146492837605 0.000000000000 -601.146492838 24 5.990869039757e+02 -2.662507801851e+03 8.352819430006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60021952e-01 1.59237487e+00 -2.54583867e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.007411774 -0.028290297 0.004407688 0.015696815 -0.032888888 0.003043951 -0.027758341 0.008381235 0.001282145 -0.021149190 0.029392759 0.005986072 -0.019337082 0.011596864 -0.000318691 0.041079786 -0.021423868 -0.000897033 0.000119729 0.016588514 -0.002288249 0.000514391 -0.014267242 0.004894229 -0.006562397 -0.001955211 -0.010149829 0.025942998 0.014937799 -0.003960599 0.009316851 0.009417809 -0.001921249 0.005269546 -0.002271720 0.002968015 -0.001436462 0.008667319 0.000546359 -0.003162046 0.004526610 -0.003284657 0.004175016 -0.003788203 -0.001084253 -0.005094987 -0.003799818 0.000520404 -0.011498825 0.006370380 0.000167794 0.000470635 0.005310079 -0.000739446 0.000825336 -0.006504122 0.000827351 0.041079786 0.012763785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.158825652767 -601.158919020949 -0.000093368182 -601.158886732351 0.000032288598 -601.158921618589 -0.000034886238 -601.158922665396 -0.000001046806 -601.158922953658 -0.000000288262 -601.158922967494 -0.000000013836 -601.158922970989 -0.000000003495 -601.158922971146 -0.000000000157 -601.158922971153 -0.000000000007 -601.158922971157 -0.000000000004 -601.158922971 11 5.986405014548e+02 -2.652532381007e+03 8.305282498015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 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 O O O O O O O O O O O O O O O O O O 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 -18.816899 -18.776988 -18.749710 -14.146654 -14.100055 -14.064416 -14.040885 -10.069568 -10.056254 -9.958259 -9.905803 -1.080230 -1.007610 -0.976498 -0.909938 -0.876296 -0.840469 -0.730628 -0.667527 -0.633808 -0.580673 -0.547238 -0.531878 -0.496959 -0.480513 -0.465937 -0.450843 -0.415044 -0.414421 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15.957243 2.462131 2.412068 2.508918 2.359916 2.249979 2.069945 1.668241 2.147291 1.643132 1.656165 1.603474 1.537712 1.892782 1.800654 1.631878 1.627936 1.372973 1.487787 2.340309 1.647898 1.886299 2.269638 1.687591 1.238366 1.134724 2.180366 2.007771 2.365995 2.013533 2.465541 2.578890 2.519221 2.336575 2.485110 1.420961 2.388306 2.231728 1.805052 1.292570 1.730937 1.715203 1.978329 1.827958 1.236568 1.185955 1.394596 1.459870 1.996161 1.759875 1.090134 1.519733 1.919218 1.680235 1.326604 1.608019 2.168712 2.065250 2.009664 1.443161 2.455222 1.867479 2.410137 2.424378 1.995233 2.646390 3.170903 2.030650 3.521240 2.454692 2.271664 2.224657 2.320515 2.090966 2.333068 2.154946 2.465244 2.600028 2.605646 2.618291 2.622246 2.630350 2.820280 2.814525 2.818885 3.016947 2.632640 2.940156 3.035010 2.913274 2.709935 2.829967 2.650155 2.538540 2.882714 2.688703 2.883315 3.194016 3.395692 3.424531 3.735315 3.575872 5.053259 5.115115 5.062440 57.396866 57.395318 57.409129 57.380311 80.087950 80.065506 80.073109 80.075120 105.845067 105.845511 105.846480 5.986405014548D+02 PT675.900S Fri May 5 03:23:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C H H H H H H H H -0.183987 -0.204715 -0.182019 -0.188636 -0.460871 0.064807 -0.659556 -0.380355 -0.656308 0.359480 0.285686 0.266315 0.253217 0.229521 0.248078 0.229662 0.321900 0.305764 0.352017 0.00000 -14.06442 -14.04089 -10.06957 -10.05625 -9.95826 -9.90580 -1.08023 -1.00761 -0.97650 -0.90994 -0.87630 -0.84047 -0.73063 -0.66753 -0.63381 -0.58067 -0.54724 -0.53188 -0.49696 -0.48051 -0.46594 -0.45084 -0.41504 -0.41442 -0.39073 -0.38159 -0.37401 -0.36788 -0.36157 -0.34931 -0.32786 -0.26909 -0.26312 -0.25892 -0.24668 -0.23132 -0.21657 -0.13741 -0.05299 0.01098 0.02392 0.05821 0.07914 0.08191 0.08873 0.09591 0.11017 0.13013 0.14574 0.14803 0.15295 0.18268 0.18581 0.19904 0.20575 0.22377 0.23409 0.24562 0.26388 0.27408 0.28847 0.29314 0.31785 0.33482 0.34759 0.35020 0.35752 0.39545 0.42205 0.42857 0.43620 0.45099 0.48318 0.50764 0.53367 0.53838 0.55972 0.56434 0.58866 0.62728 0.63285 0.67586 0.70351 0.71499 0.74392 0.76316 0.77510 0.78596 0.79943 0.85761 0.87084 0.90215 0.92042 0.93485 0.98253 0.98872 1.02344 1.06750 1.07017 1.08375 1.09982 1.11783 1.13075 1.24519 1.31616 1.34980 1.42153 1.63847 1.65218 1.68331 22.31040 22.37340 22.49428 22.60625 31.27285 31.40882 31.44024 31.44604 41.47712 41.51441 41.52883 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81690 -18.77699 -18.74971 -14.14665 -14.10006 -14.06442 -14.04089 -10.06957 -10.05625 -9.95826 -9.90580 -1.08023 -1.00761 -0.97650 -0.90994 -0.87630 -0.84047 -0.73063 -0.66753 -0.63381 -0.58067 -0.54724 -0.53188 -0.49696 -0.48051 -0.46594 -0.45084 -0.41504 -0.41442 -0.39073 -0.38159 -0.37401 -0.36788 -0.36157 -0.34931 -0.32786 -0.26909 -0.26312 -0.25892 -0.24668 -0.23132 -0.21657 -0.13741 -0.05299 0.01098 0.02392 0.05821 0.07914 0.08191 0.08873 0.09591 0.11017 0.13013 0.14574 0.14803 0.15295 0.18268 0.18581 0.19904 0.20575 0.22377 0.23409 0.24562 0.26388 0.27408 0.28847 0.29314 0.31785 0.33482 0.34759 0.35020 0.35752 0.39545 0.42205 0.42857 0.43620 0.45099 0.48318 0.50764 0.53367 0.53838 0.55972 0.56434 0.58866 0.62728 0.63285 0.67586 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13256 0.85911 0.98268 0.84948 1.30922 1.03501 1.02580 0.42110 0.20974 0.36373 1.13254 0.85916 0.97935 0.84588 1.24546 1.07913 1.05242 0.38932 0.25643 0.37973 1.13274 0.85885 0.99210 0.93027 1.01006 1.29081 0.99167 0.23664 0.42793 0.36645 1.15946 0.83070 0.85038 0.72388 0.97905 0.92109 1.10232 0.16750 0.02986 0.41115 1.15911 0.83117 0.82584 0.71729 0.96554 1.00252 1.16773 0.13746 0.17211 0.48051 1.16038 0.82975 0.94990 0.84081 1.04357 0.87952 0.79267 0.10027 0.12569 0.24807 1.15909 0.83137 0.82237 0.72382 0.98818 0.95994 1.20176 0.24304 0.17154 0.54733 1.17430 0.81431 0.73681 0.62732 0.81884 0.90058 0.92306 0.08677 0.14591 0.12627 1.17424 0.81441 0.72715 0.67994 0.92212 0.92536 0.86459 0.20113 0.20294 0.13253 1.17448 0.81446 0.79925 0.09327 0.83514 0.87259 0.78475 0.05332 0.04129 0.14810 1.17451 0.81448 0.79587 0.11258 0.83466 0.86843 0.77956 0.14379 0.03549 0.14818 0.50688 0.23468 0.50713 0.24410 0.50877 0.25852 0.50838 0.24845 0.50789 0.26308 0.47756 0.18477 0.49198 0.18934 0.48580 0.16075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C H H H H H H H H -0.188431 -0.219409 -0.237513 -0.175390 -0.459296 0.029363 -0.648427 -0.354185 -0.644417 0.383354 0.292424 0.258443 0.248775 0.232710 0.243167 0.229026 0.337670 0.318688 0.353446 0.00000 -2.15363922e-01 1.37563881e+00 -2.45950954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5474 3.4965 -0.6251 3.5939 -59.8774 -69.2871 -63.2965 23.0617 -2.6436 -0.1993 4.2763 -5.1335 0.8571 23.0617 -2.6436 -0.1993 24.7619 17.3491 6.6069 17.0987 25.4767 -5.0494 -4.2997 -0.0109 -2.9247 -2.8000 -1772.8453 -611.0969 -132.4128 165.3796 -48.3736 20.5928 -4.3148 -8.6778 -1.5582 -418.9478 -350.5620 -119.9902 -14.7791 -13.4673 -28.0774 0 -601.158923 5.89E-9 1.605E-4 3.1793403,-3.8166004,0.6372601,17.1458443,-1.965428,-0.1481469 C01 [X(C4H8N4O3)] -0.2153639 1.3756388 -0.245951 @ -0.000010105 -0.000242715 -0.000227979 0.000071354 -0.000024504 0.000157819 -0.000090613 0.000375241 -0.000154855 0.000201351 -0.000227605 -0.000184854 -0.000175159 0.000103420 -0.000134612 -0.000173966 -0.000215345 0.000126557 -0.000149123 0.000075266 0.000090553 -0.000044986 -0.000084394 -0.000087961 -0.000008110 0.000068014 0.000011430 0.000099507 0.000272323 0.000705796 0.000106746 -0.000060195 -0.000434602 0.000075296 0.000004993 -0.000016524 -0.000031516 0.000061641 0.000027858 0.000008182 0.000001847 0.000019193 0.000033127 -0.000024441 -0.000007065 0.000000955 0.000004896 0.000040337 -0.000022833 0.000012185 0.000019175 0.000028581 -0.000035026 0.000026430 0.000081311 -0.000065604 0.000023304 152.06779999999998 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036293 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H8N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06779999999998 0 1 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23178.inp" -scrdir="/scratch/" chk=000036293-Freq.chk nprocshared=8 mem=31GB #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 000036293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000704 0.000163 0.160194 0.038579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.083933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.2046985348 126 296 126 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06779999999998 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.946360 0.000000 4.604155 6.226023 0.000000 2.348610 4.392540 2.260207 0.000000 2.382196 2.380960 3.877888 2.359975 0.000000 3.576257 4.954799 1.277049 1.397005 2.600932 0.000000 4.368296 2.329914 5.728526 4.655291 2.335449 4.524087 0.000000 2.835886 5.484711 2.753429 1.482139 3.745123 2.531445 6.075462 0.000000 3.511529 6.122350 3.413714 2.511631 4.530652 3.364240 6.782217 1.543543 0.000000 1.246657 2.967400 3.583991 1.466228 1.391851 2.438242 3.672317 2.555430 3.389543 0.000000 3.022955 1.252547 5.280099 3.744056 1.431152 4.006116 1.391908 5.046368 5.754618 2.515152 0.000000 2.453937 5.306925 3.730688 2.085700 3.956049 3.344923 6.259372 1.101306 2.189271 2.621432 5.090518 0.000000 3.806108 6.329356 2.401627 2.085327 4.409125 2.638169 6.681437 1.103777 2.191998 3.382649 5.775903 1.804578 0.000000 4.242306 6.560658 3.001853 2.797448 4.750351 3.197235 6.884236 2.199344 1.103305 3.847836 6.026810 3.110859 2.541281 0.000000 3.087845 5.582168 4.136339 2.793095 4.331716 3.796274 6.475002 2.192150 1.103060 3.197691 5.373595 2.528097 3.108523 1.798522 0.000000 4.265539 7.035860 4.179524 3.452575 5.550079 4.314035 7.831169 2.173803 1.104305 4.327930 6.754475 2.525213 2.527258 1.787435 1.787258 0.000000 3.218493 3.285646 3.249336 2.374327 1.029978 2.025290 2.499190 3.856093 4.652448 2.036001 2.145328 4.297214 4.319686 4.660826 4.637437 5.700565 0.000000 4.845499 3.259091 5.293821 4.628940 2.544025 4.193025 1.018372 6.103861 6.824277 3.934451 2.140066 6.438439 6.581032 6.785898 6.646402 7.895278 2.273704 0.000000 5.069365 2.541444 6.745741 5.616181 3.264727 5.539724 1.017393 7.006028 7.684484 4.532753 2.059209 7.118525 7.648629 7.817889 7.300305 8.723385 3.514464 1.753310 0.000000 C4H8N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06779999999998 AuxInfo=1/0/N:9,8,11,10,7,5,6,4,2,1,3/CRV:3.3,4.3,7.2,9.1,10.1,11.1/rA:19O1O1O1NNN2NCCC3C3HHHHHHHH/rB:;;;;s3s4;;s4;s8;s1s4s5;s2s5s7;s8;s8;s9;s9;s9;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.9692857 0.6287533 0.4996135 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= 3403 NPrTT= 17646 LenC2= 3161 LenP2D= 11155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.63D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -600.740695437727 -600.673685593773 0.067009843954 -598.506816459886 2.166869133887 -600.641217409379 -2.134400949494 -601.126160550138 -0.484943140759 -601.114008392416 0.012152157722 -601.152667301591 -0.038658909175 -601.158510131941 -0.005842830350 -601.158750061868 -0.000239929928 -601.158871634105 -0.000121572237 -601.158880918953 -0.000009284848 -601.158903537318 -0.000022618365 -601.158910410518 -0.000006873200 -601.158914098925 -0.000003688407 -601.158914108110 -0.000000009185 -601.158914149524 -0.000000041414 -601.158914195629 -0.000000046105 -601.158914228276 -0.000000032648 -601.158914231424 -0.000000003148 -601.158914231569 -0.000000000145 -601.158914231579 -0.000000000010 -601.158914231594 -0.000000000015 -601.158914232 22 5.986405185884e+02 -2.652532399754e+03 8.305282683992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33049703. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.88D-15 1.67D-09 XBig12= 2.72D+02 1.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.88D-15 1.67D-09 XBig12= 1.29D+02 2.71D+00. 57 vectors produced by pass 2 Test12= 5.88D-15 1.67D-09 XBig12= 4.85D-01 8.64D-02. 57 vectors produced by pass 3 Test12= 5.88D-15 1.67D-09 XBig12= 3.71D-04 1.89D-03. 42 vectors produced by pass 4 Test12= 5.88D-15 1.67D-09 XBig12= 9.09D-08 3.36D-05. 7 vectors produced by pass 5 Test12= 5.88D-15 1.67D-09 XBig12= 4.49D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.67D-09 XBig12= 1.04D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.560 3.214 99.761 -2.338 3.746 47.118 172.755 39.929 262.456 -4.143 17.336 69.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360.800S Fri May 5 03:24:00 2017 -18.81690 -18.77699 -18.74970 -14.14666 -14.10005 -14.06442 -14.04088 -10.06957 -10.05625 -9.95826 -9.90580 -1.08023 -1.00761 -0.97650 -0.90994 -0.87630 -0.84047 -0.73063 -0.66753 -0.63381 -0.58067 -0.54724 -0.53188 -0.49696 -0.48051 -0.46594 -0.45084 -0.41504 -0.41442 -0.39074 -0.38159 -0.37401 -0.36788 -0.36157 -0.34931 -0.32786 -0.26909 -0.26312 -0.25892 -0.24667 -0.23132 -0.21657 -0.13741 -0.05299 0.01097 0.02392 0.05821 0.07914 0.08190 0.08874 0.09590 0.11017 0.13013 0.14574 0.14803 0.15295 0.18268 0.18581 0.19902 0.20573 0.22374 0.23408 0.24562 0.26388 0.27407 0.28844 0.29312 0.31785 0.33484 0.34760 0.35021 0.35752 0.39545 0.42205 0.42855 0.43620 0.45098 0.48318 0.50764 0.53366 0.53838 0.55972 0.56434 0.58865 0.62729 0.63285 0.67586 0.70350 0.71500 0.74394 0.76315 0.77510 0.78597 0.79943 0.85762 0.87083 0.90216 0.92042 0.93485 0.98254 0.98871 1.02344 1.06750 1.07017 1.08375 1.09982 1.11783 1.13075 1.24519 1.31617 1.34975 1.42152 1.63845 1.65218 1.68330 22.31039 22.37339 22.49427 22.60625 31.27285 31.40882 31.44024 31.44603 41.47712 41.51441 41.52884 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C H H H H H H H H -0.188420 -0.219388 -0.237499 -0.175442 -0.459307 0.029367 -0.648391 -0.354234 -0.644362 0.383402 0.292360 0.258444 0.248793 0.232700 0.243155 0.229016 0.337685 0.318681 0.353440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N N C C C C -0.188420 -0.219388 -0.237499 -0.175442 -0.121622 0.029367 0.023731 0.153003 0.060508 0.383402 0.292360 0.00000 1.11648012e-01 1.38933073e+00 2.37733407e-01 1.11559739e+02 3.21425293e+00 9.97614673e+01 -2.33769504e+00 3.74612789e+00 4.71180727e+01 -12.1388 -2.7707 -0.0007 -0.0006 0.0002 3.9109 10.3458 38.5658 60.5436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1637 38.2418 60.5380 116.7543 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