Gaussian 09 GINC-KIMIK2019 CBGUSER 000272716 EM64L-G09RevD.01 14-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 166.13739999999996 0 1 AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19000.inp" -scrdir="/scratch/" chk=000272716.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 000272716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 5 5 6 7 7 7 7 8 9 10 9 11 16 11 5 8 6 15 10 8 9 12 13 10 11 14 1.5821 1.3733 0.9977 1.2032 1.3547 1.3687 1.3557 1.0168 1.3602 1.4842 1.4933 1.1175 1.124 1.445 1.4992 1.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 4 4 6 5 8 8 8 9 9 12 4 4 7 1 1 7 6 6 8 2 2 3 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 8 6 15 15 10 9 12 13 12 13 13 7 10 10 7 11 11 8 14 14 3 9 9 112.577 104.9471 114.3181 122.6459 123.0312 105.224 111.76 109.6558 110.1411 111.2749 108.8126 104.9766 124.1214 107.6713 128.2073 125.7868 118.0597 116.1518 107.8394 124.0559 128.1035 121.4901 108.8667 129.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 5 5 4 15 5 5 9 9 12 12 13 13 8 8 12 12 13 13 4 4 7 7 1 1 7 7 2 2 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 5 5 8 8 6 6 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 3 9 6 15 7 10 10 10 8 14 4 10 4 10 4 10 1 11 1 11 1 11 6 14 6 14 2 3 2 3 -0.0734 -179.3229 0.0278 179.2506 179.9466 -0.0355 -0.0072 -179.2266 -0.0157 179.6284 100.9296 -79.0922 -135.1924 44.7859 -20.1499 159.8283 123.195 -57.2745 0.2326 179.7632 -114.9577 64.5729 0.0329 -179.5924 -179.9482 0.4265 99.0496 -80.1194 -80.5188 100.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3026 LenP2D= 10668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.86D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00125 0.00383 0.01378 0.01719 0.01895 0.02045 0.02831 0.05096 0.05421 0.05911 0.06190 0.06624 0.09818 0.12897 0.14332 0.15101 0.16044 0.17550 0.20286 0.23058 0.24725 0.25253 0.25684 0.26140 0.31129 0.31759 0.32429 0.33535 0.34124 0.35060 0.36412 0.36884 0.40740 0.44890 0.48109 0.48145 0.49116 0.51010 0.54108 0.60312 0.99629 RFO step: Lambda=-1.33596453D-07. 1 2 3 0.00217891 0.00000263 0.00000000 0.00000189 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.17328 2.64889 1.88156 2.35708 2.59239 2.59869 2.59437 1.92376 2.59080 2.85538 2.87004 2.08491 2.09186 2.70076 2.86830 2.05330 1.91310 1.79124 2.03442 2.12435 2.12441 1.78538 1.95950 1.93476 1.87940 1.89393 1.90129 1.89370 2.11905 1.89971 2.26410 2.15990 2.08474 2.03854 1.91402 2.10121 2.26795 2.14713 1.92544 2.21057 -0.00429 -3.13622 0.00364 -3.13557 3.11349 -0.00307 -0.00258 3.13663 0.00039 3.14077 2.32776 -0.84464 -1.83403 1.27675 0.23497 -2.93744 2.07086 -1.07143 -0.07372 3.06718 -2.13230 1.00859 0.00178 -3.13845 -3.11203 0.03092 2.54413 -0.58736 -0.59680 2.55489 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00010 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00005 0.00002 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00004 -0.00004 0.00008 0.00001 0.00000 -0.00002 0.00013 0.00006 0.00001 -0.00009 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00035 0.00007 -0.00034 0.00001 0.00037 0.00025 -0.00029 -0.00002 0.00030 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00007 0.00007 0.00000 0.00018 0.00031 0.00044 0.00006 -0.00073 -0.00035 -0.00034 0.00005 0.00008 0.00023 0.00191 0.00144 0.00175 0.00127 0.00188 0.00141 -0.00294 -0.00302 -0.00282 -0.00289 -0.00333 -0.00341 0.00018 0.00001 0.00061 0.00045 -0.00008 0.00005 -0.00001 0.00013 0.00013 0.00008 0.00002 -0.00002 0.00005 -0.00004 -0.00003 0.00000 -0.00008 0.00000 -0.00009 -0.00004 0.00004 0.00010 -0.00037 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00015 0.00007 -0.00010 0.00000 0.00002 0.00017 0.00020 -0.00004 -0.00016 -0.00013 0.00011 0.00001 0.00001 -0.00004 0.00002 -0.00009 -0.00002 0.00011 -0.00022 -0.00025 0.00043 -0.00011 -0.00008 -0.00052 -0.00014 0.00040 -0.00021 -0.00080 -0.00057 -0.00003 -0.00063 -0.00009 -0.00044 0.00010 0.00122 0.00119 0.00123 0.00120 0.00102 0.00099 0.00048 0.00115 -0.00001 0.00066 -0.00211 -0.00213 -0.00208 -0.00211 0.00009 0.00003 0.00002 0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00010 0.00012 -0.00004 -0.00003 -0.00005 0.00012 -0.00038 -0.00003 0.00010 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00049 0.00015 -0.00044 0.00001 0.00039 0.00042 -0.00008 -0.00006 0.00014 -0.00019 0.00016 0.00003 0.00001 -0.00006 0.00005 -0.00016 0.00005 0.00011 -0.00004 0.00006 0.00087 -0.00005 -0.00081 -0.00087 -0.00048 0.00045 -0.00012 -0.00058 0.00135 0.00141 0.00112 0.00118 0.00144 0.00151 -0.00172 -0.00182 -0.00159 -0.00169 -0.00231 -0.00242 0.00066 0.00117 0.00060 0.00111 -0.00219 -0.00208 -0.00209 -0.00198 3.17337 2.64892 1.88158 2.35710 2.59239 2.59873 2.59435 1.92377 2.59071 2.85551 2.87001 2.08488 2.09181 2.70087 2.86792 2.05327 1.91320 1.79125 2.03442 2.12436 2.12441 1.78542 1.95901 1.93491 1.87896 1.89394 1.90168 1.89412 2.11897 1.89965 2.26424 2.15972 2.08489 2.03857 1.91403 2.10115 2.26800 2.14697 1.92549 2.21068 -0.00433 -3.13616 0.00451 -3.13563 3.11267 -0.00393 -0.00306 3.13708 0.00027 3.14019 2.32911 -0.84323 -1.83291 1.27794 0.23641 -2.93593 2.06914 -1.07325 -0.07531 3.06549 -2.13462 1.00618 0.00243 -3.13729 -3.11143 0.03204 2.54194 -0.58944 -0.59889 2.55291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000026 0.009128 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.914055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 5 5 6 7 7 7 7 8 9 10 9 11 16 11 5 8 6 15 10 8 9 12 13 10 11 14 1.6792 1.4017 0.9957 1.2473 1.3718 1.3752 1.3729 1.018 1.371 1.511 1.5188 1.1033 1.107 1.4292 1.5178 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 11 5 4 4 6 5 8 8 8 9 9 12 4 4 7 1 1 7 6 6 8 2 2 3 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 8 6 15 15 10 9 12 13 12 13 13 7 10 10 7 11 11 8 14 14 3 9 9 109.6128 102.6303 116.5638 121.7165 121.7196 102.2947 112.2711 110.8535 107.6818 108.5141 108.936 108.5011 121.4126 108.8453 129.7232 123.7532 119.4467 116.8 109.6654 120.3907 129.9438 123.0214 110.3197 126.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 8 8 5 5 4 15 5 5 9 9 12 12 13 13 8 8 12 12 13 13 4 4 7 7 1 1 7 2 2 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 11 11 5 5 8 8 6 6 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 3 9 6 15 7 10 10 10 8 14 4 10 4 10 4 10 1 11 1 11 1 11 6 14 6 14 2 3 2 -0.2455 -179.692 0.2087 -179.6551 178.3897 -0.1757 -0.1479 179.7159 0.0223 179.9529 133.3711 -48.3942 -105.082 73.1527 13.4625 -168.3028 118.6518 -61.3882 -4.2236 175.7365 -122.172 57.7881 0.1018 -179.8202 -178.3063 1.7717 145.768 -33.6535 -34.1939 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.13739999999996 AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.380992 0.000000 3.380799 2.249385 0.000000 4.906260 3.981629 3.680551 0.000000 5.775522 5.130351 4.334751 1.354716 0.000000 5.541453 5.683455 4.573941 2.277242 1.355707 0.000000 2.737881 3.111128 3.413993 2.520973 3.597953 3.712589 0.000000 3.781157 3.806375 3.424441 1.368741 2.159915 2.267706 1.484174 0.000000 1.582085 2.337735 2.448853 3.416797 4.410271 4.439995 1.493295 2.464946 0.000000 4.308055 4.994614 4.052182 2.272093 2.157882 1.360172 2.635138 1.445044 3.348240 0.000000 2.642364 1.373258 1.203210 3.437462 4.396891 4.694782 2.539896 3.003092 1.499219 3.940601 0.000000 2.834294 4.061551 4.374876 3.315007 4.227878 4.097285 1.117522 2.137154 2.165595 2.878240 3.499944 0.000000 3.415399 2.891973 3.846193 2.667729 3.946890 4.380102 1.124019 2.148267 2.139132 3.506792 2.836635 1.778059 0.000000 4.132623 5.532992 4.495248 3.317440 3.196955 2.156495 3.044326 2.273454 3.561761 1.076938 4.380205 2.977064 4.062239 0.000000 6.718455 5.737847 4.942897 2.086941 1.016811 2.091572 4.526524 3.136377 5.308520 3.134731 5.115053 5.193712 4.743788 4.136785 0.000000 4.236011 0.997705 2.387101 4.430685 5.485544 6.149211 4.002802 4.487188 3.239993 5.628925 1.983252 5.005592 3.752687 6.233511 5.955366 0.000000 1.6425056 0.6523191 0.5532523 -14.05269 -10.05480 -9.99229 -9.96157 -9.94721 -9.94378 -7.69589 -5.71679 -5.71651 -5.70405 -1.05287 -1.03920 -0.96613 -0.83885 -0.81294 -0.77887 -0.69664 -0.63912 -0.59758 -0.56826 -0.53217 -0.50661 -0.46029 -0.43818 -0.43062 -0.42738 -0.42363 -0.41470 -0.38715 -0.36645 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128 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 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 C 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 0.74104 1.22735 0.97749 1.00868 1.07770 0.91083 1.79992 1.79936 1.79850 0.21115 0.21143 0.21142 0.71247 0.70342 0.69337 0.61400 0.44124 0.66065 1.13232 0.85943 0.95237 0.87281 1.17869 1.07466 1.20938 0.40796 0.28947 0.42861 1.13248 0.85917 0.97861 0.83455 1.11212 1.20093 1.08933 0.37764 0.36809 0.22389 1.15999 0.83005 0.90711 0.79986 0.85915 1.05344 0.93175 0.08867 0.17994 0.23700 1.15932 0.83103 0.86034 0.67185 1.00586 1.00274 1.04863 0.24235 0.20349 0.30615 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AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.879984 0.000000 3.199926 2.329427 0.000000 5.151661 3.637927 4.907372 0.000000 5.935526 4.585685 5.455100 1.371834 0.000000 5.554049 4.921949 5.183947 2.334780 1.372884 0.000000 2.821431 2.801876 3.712777 2.517975 3.601485 3.764946 0.000000 3.863132 3.249260 4.033134 1.375168 2.144299 2.289314 1.511004 0.000000 1.679227 2.397154 2.473899 3.671082 4.563634 4.433944 1.518762 2.515795 0.000000 4.195205 4.157060 4.240963 2.281079 2.136828 1.370994 2.661929 1.429179 3.183035 0.000000 2.762189 1.401732 1.247313 3.965837 4.746795 4.691052 2.586355 3.111474 1.517839 3.678660 0.000000 2.825281 3.837534 4.562678 3.152303 4.156393 4.225659 1.103286 2.165008 2.141968 3.090388 3.503861 0.000000 3.536114 2.503135 4.063882 2.579932 3.883759 4.383204 1.106966 2.127102 2.150154 3.494566 2.825793 1.793798 0.000000 3.837949 4.614378 4.154150 3.341558 3.176435 2.137162 3.110055 2.284115 3.231949 1.086559 3.815435 3.375854 4.106593 0.000000 6.939086 5.289518 6.285349 2.094432 1.018012 2.095419 4.527076 3.122283 5.525799 3.115199 5.604351 5.072934 4.670530 4.113183 0.000000 4.648728 0.995677 2.418082 4.270247 5.066867 5.409243 3.768268 4.030568 3.270619 4.794122 1.973112 4.820901 3.459084 5.237756 5.665830 0.000000 1.5678801 0.6152335 0.5423771 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3019 LenP2D= 10604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.89D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -905.331929545735 -905.061795831600 0.270133714135 -905.374175342777 -0.312379511177 -905.373699941171 0.000475401606 -905.510819947669 -0.137120006498 -905.523262966394 -0.012443018725 -905.524681425861 -0.001418459467 -905.524912032402 -0.000230606541 -905.524951542046 -0.000039509644 -905.524954805436 -0.000003263389 -905.525022545855 -0.000067740419 -905.525021195398 0.000001350457 -905.525022881622 -0.000001686224 -905.525022872587 0.000000009034 -905.525022896488 -0.000000023900 -905.525022900403 -0.000000003915 -905.525022900622 -0.000000000219 -905.525022900642 -0.000000000021 -905.525022900668 -0.000000000025 -905.525022901 19 9.029469279599e+02 -3.470775052098e+03 9.937215855343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29975999e-01 -4.99508127e-01 -7.83218321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.039318070 0.070664110 0.019384860 -0.014532327 -0.008546353 -0.023294160 0.019640558 -0.016894840 0.067794142 -0.018463654 -0.011314435 -0.017246297 -0.006545243 0.010462714 -0.000184439 0.022548860 0.011028835 0.019826537 0.004078811 0.002199167 -0.029159284 0.023823235 -0.002499746 0.012444454 0.026563018 -0.048390900 -0.011229556 -0.012526211 -0.017959495 -0.014537394 -0.009563165 0.006547561 -0.046156882 -0.005071553 -0.004968581 0.006503196 0.002045003 0.001305364 0.009029143 0.004398091 0.004987311 0.004733216 0.000589110 0.000312817 0.000337373 0.002333536 0.003066472 0.001755090 0.070664110 0.021863981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -905.541086630661 -905.541472070883 -0.000385440222 -905.541471137171 0.000000933712 -905.541471978549 -0.000000841378 -905.541475925377 -0.000003946828 -905.541506068380 -0.000030143003 -905.541506107974 -0.000000039595 -905.541506005341 0.000000102634 -905.541506172415 -0.000000167074 -905.541506175720 -0.000000003305 -905.541506176051 -0.000000000331 -905.541506176062 -0.000000000011 -905.541506176065 -0.000000000003 -905.541506176067 -0.000000000001 -905.541506176 14 9.023539166693e+02 -3.448450506483e+03 9.829018342085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -88.097964 -18.833330 -18.791420 -14.114578 -14.059281 -14.058356 -10.063467 -10.003553 -9.965022 -9.949009 -9.942540 -7.699372 -5.721148 -5.720718 -5.707365 -1.039357 -1.031493 -0.960596 -0.839818 -0.796826 -0.768317 -0.684311 -0.637976 -0.595840 -0.563891 -0.526826 -0.507567 -0.448650 -0.436869 -0.434506 -0.425560 -0.421624 -0.404581 -0.392148 -0.362046 -0.351646 -0.302054 -0.295819 -0.288353 -0.273461 -0.260789 -0.258180 -0.253574 -0.213109 -0.157161 -0.070409 -0.048814 -0.016987 0.019528 0.040434 0.069302 0.097364 0.109676 0.113842 0.122506 0.130712 0.155513 0.159265 0.176780 0.192009 0.218569 0.223149 0.236736 0.250534 0.264607 0.300515 0.320838 0.328737 0.344943 0.361344 0.375295 0.385963 0.390262 0.414377 0.428779 0.433563 0.447958 0.462019 0.469015 0.486210 0.500922 0.516862 0.540806 0.546239 0.560147 0.563332 0.572828 0.576802 0.596573 0.628992 0.652134 0.673994 0.704976 0.754085 0.769788 0.791666 0.798480 0.814840 0.836988 0.895585 0.910822 0.929424 0.981361 1.012126 1.047106 1.101544 1.141870 1.196117 1.349611 1.398040 1.418154 1.556252 1.665990 5.076116 5.115005 5.148825 7.348243 22.289136 22.426195 22.515742 22.597038 22.634626 31.291409 31.446852 31.491408 41.429690 41.503395 191.580797 121.096079 29.116108 29.116926 22.045651 22.048551 22.047415 15.957149 15.956714 15.954920 15.953636 15.955416 18.391936 17.455553 17.455047 17.474010 2.514094 1.947599 2.858189 2.188178 1.745627 1.926163 1.863896 1.934987 1.659203 1.837174 1.925518 1.603161 1.695359 1.660456 1.887882 1.544548 1.494306 1.610523 1.502989 2.224054 1.954701 2.012737 2.134322 1.854648 1.663326 1.796502 1.957763 2.207227 1.946715 1.953664 2.190206 2.287236 1.759469 1.649055 1.675050 2.206784 1.437166 1.605175 1.566123 2.081687 1.969264 1.425984 2.544448 1.353726 1.928735 1.594493 1.856995 1.701929 1.481389 1.617267 2.156349 2.043906 1.594151 2.046347 1.571289 1.769344 1.756383 2.172566 1.726472 2.801744 2.566539 2.437348 3.221867 2.244079 2.240573 2.355067 2.338211 2.526460 2.187301 2.089106 2.189203 2.250056 2.462375 2.586703 2.380194 2.107113 2.557938 2.392005 2.789570 2.538825 2.786630 2.798643 2.839932 2.808940 2.818684 2.941534 2.852723 2.996173 2.621066 2.638916 3.069826 3.097272 3.000942 2.960595 3.637905 4.007140 4.853088 5.177597 13.852760 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 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 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 C 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 0.74109 1.22729 0.97831 1.00845 1.08460 0.90646 1.79990 1.79466 1.80008 0.21137 0.21199 0.21137 0.70758 0.64507 0.70937 0.69269 0.37817 0.72167 1.13238 0.85936 0.95543 0.88941 1.24043 1.00528 1.19580 0.48679 0.22357 0.42474 1.13258 0.85909 0.98357 0.85158 1.01836 1.29452 1.04913 0.33812 0.43997 0.22250 1.16010 0.82993 0.91618 0.81432 0.83666 0.97987 0.99717 0.07146 0.19570 0.24521 1.15937 0.83101 0.85985 0.68500 1.02318 1.04523 0.97176 0.26472 0.27871 0.23202 1.16013 0.82999 0.92040 0.80224 1.02488 0.84606 0.93405 0.22859 0.07541 0.18440 1.17421 0.81417 0.72688 0.67050 0.84909 0.96314 0.89192 0.04927 0.16414 0.11871 1.17439 0.81413 0.77121 0.35040 0.87190 0.83321 0.86977 0.00080 0.05288 0.06064 1.17467 0.81388 0.77626 0.63486 0.80079 0.90856 0.77779 0.19283 0.03758 0.21207 1.17436 0.81417 0.76726 0.52268 0.82366 0.89137 0.89948 0.12708 0.18579 0.19570 1.17467 0.81392 0.80917 0.22847 0.76118 0.82906 0.84090 0.16857 0.07350 0.07951 0.50598 0.22927 0.49724 0.23389 0.50949 0.20841 0.48737 0.15113 0.47001 0.13971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N N C C C C C H H H H H 0.169874 -0.413192 -0.189431 -0.046603 -0.350837 -0.006139 -0.422028 0.200665 -0.329294 -0.401560 0.221050 0.264752 0.268869 0.282100 0.361497 0.390279 0.00000 4.57732302e-01 -8.06024172e-01 -7.63736799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1634 -2.0487 -1.9412 3.0527 -70.3684 -63.8572 -76.8433 1.6168 2.1948 -1.9127 -0.0121 6.4991 -6.4870 1.6168 2.1948 -1.9127 64.9230 -99.7350 3.7163 25.2813 -64.6553 -22.8657 21.1820 -15.9118 11.0404 7.5586 -1572.8936 -778.7031 -365.6010 193.1567 31.1997 250.0274 1.8081 81.1079 -9.9850 -319.5590 -381.9803 -196.5853 1.1535 11.2363 89.3695 0 -905.5415062 5.242E-9 4.813E-5 -0.0089952,4.8319384,-4.8229433,1.2020697,1.6317849,-1.4220808 C01 [X(C5H5N3O2S1)] 0.4577323 -0.8060242 -0.7637368 @ 0.000011497 0.000023215 -0.000028938 -0.000031250 -0.000001943 0.000015282 -0.000018175 -0.000024056 -0.000009365 -0.000048617 -0.000101265 0.000076595 0.000039983 0.000067573 -0.000019572 -0.000041587 0.000014948 -0.000015786 -0.000031825 0.000086998 -0.000097159 -0.000000766 0.000011238 -0.000059635 -0.000018595 -0.000116602 0.000084554 0.000032789 -0.000029112 0.000072050 0.000074717 0.000127807 -0.000062344 -0.000002698 0.000005999 0.000013610 0.000039829 -0.000035082 0.000022229 -0.000007818 -0.000022427 0.000013591 0.000001441 -0.000000430 0.000006432 0.000001075 -0.000006861 -0.000011544 166.13739999999996 AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272716 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.13739999999996 0 1 AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19959.inp" -scrdir="/scratch/" chk=000272716-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 000272716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000163 0.000060 0.017375 0.004660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.969159e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.6532044098 128 296 128 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13739999999996 AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.879984 0.000000 3.199927 2.329428 0.000000 5.151661 3.637927 4.907372 0.000000 5.935526 4.585685 5.455101 1.371834 0.000000 5.554049 4.921949 5.183948 2.334780 1.372884 0.000000 2.821431 2.801876 3.712777 2.517975 3.601486 3.764947 0.000000 3.863132 3.249260 4.033134 1.375168 2.144299 2.289314 1.511004 0.000000 1.679227 2.397154 2.473899 3.671082 4.563634 4.433945 1.518762 2.515794 0.000000 4.195204 4.157060 4.240962 2.281079 2.136829 1.370995 2.661929 1.429179 3.183035 0.000000 2.762189 1.401733 1.247313 3.965837 4.746795 4.691052 2.586355 3.111473 1.517839 3.678660 0.000000 2.825280 3.837534 4.562678 3.152303 4.156393 4.225659 1.103286 2.165008 2.141969 3.090388 3.503860 0.000000 3.536114 2.503135 4.063882 2.579932 3.883759 4.383205 1.106965 2.127101 2.150154 3.494565 2.825792 1.793797 0.000000 3.837949 4.614379 4.154150 3.341558 3.176435 2.137162 3.110056 2.284116 3.231950 1.086559 3.815436 3.375853 4.106593 0.000000 6.939086 5.289518 6.285349 2.094432 1.018011 2.095419 4.527076 3.122284 5.525799 3.115199 5.604351 5.072934 4.670530 4.113183 0.000000 4.648728 0.995677 2.418082 4.270247 5.066867 5.409243 3.768268 4.030568 3.270619 4.794122 1.973112 4.820901 3.459083 5.237757 5.665829 0.000000 C5H5N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13739999999996 AuxInfo=1/0/N:7,10,8,9,11,6,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,10.1,11.1/rA:16S1OO1N2NN2CC3C3C3C3HHHHH/rB:;;;s4;s5;;s4s7;s1s7;s6s8;s2s3s9;s7;s7;s10;s5;s2;/rC:;;;;;;;;;;;;;;;; 1.5678799 0.6152334 0.5423771 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= 3240 NPrTT= 16535 LenC2= 3019 LenP2D= 10604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.89D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -905.345421990623 -905.332032891725 0.013389098898 -905.301578716848 0.030454174877 -905.139255146237 0.162323570612 -905.535246279040 -0.395991132804 -905.536120759167 -0.000874480126 -905.539295225127 -0.003174465960 -905.541432901766 -0.002137676640 -905.541466989388 -0.000034087622 -905.541477728155 -0.000010738767 -905.541480048484 -0.000002320329 -905.541479923560 0.000000124924 -905.541479552334 0.000000371225 -905.541479986834 -0.000000434500 -905.541480074434 -0.000000087600 -905.541480091149 -0.000000016716 -905.541480093710 -0.000000002560 -905.541480093833 -0.000000000123 -905.541480093830 0.000000000003 -905.541480093845 -0.000000000015 -905.541480094 20 9.023540674321e+02 -3.448450732294e+03 9.829019803580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163160. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 2.54D+02 6.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 1.25D+02 2.72D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 3.71D-01 8.55D-02. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 5.90D-04 3.53D-03. 43 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 2.15D-07 6.36D-05. 8 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 3.92D-11 7.20D-07. 3 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 1.12D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.773 -22.942 85.752 4.411 -7.026 75.802 219.634 -80.969 177.738 22.821 -33.449 171.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.800S 2018-03-14T07:14:52.000+01:00 -88.09796 -18.83334 -18.79142 -14.11457 -14.05928 -14.05835 -10.06347 -10.00355 -9.96501 -9.94900 -9.94254 -7.69937 -5.72114 -5.72071 -5.70736 -1.03936 -1.03149 -0.96060 -0.83981 -0.79682 -0.76831 -0.68431 -0.63798 -0.59584 -0.56389 -0.52683 -0.50756 -0.44865 -0.43687 -0.43451 -0.42556 -0.42162 -0.40458 -0.39215 -0.36205 -0.35165 -0.30205 -0.29582 -0.28835 -0.27346 -0.26079 -0.25818 -0.25357 -0.21311 -0.15716 -0.07040 -0.04882 -0.01699 0.01952 0.04044 0.06930 0.09737 0.10968 0.11385 0.12251 0.13072 0.15551 0.15927 0.17678 0.19202 0.21858 0.22314 0.23675 0.25052 0.26460 0.30051 0.32085 0.32874 0.34494 0.36134 0.37528 0.38594 0.39027 0.41439 0.42879 0.43357 0.44795 0.46202 0.46902 0.48622 0.50090 0.51686 0.54080 0.54625 0.56013 0.56333 0.57283 0.57680 0.59657 0.62899 0.65215 0.67398 0.70496 0.75408 0.76979 0.79165 0.79848 0.81485 0.83699 0.89561 0.91082 0.92940 0.98135 1.01213 1.04710 1.10157 1.14188 1.19612 1.34964 1.39804 1.41816 1.55623 1.66597 5.07613 5.11498 5.14883 7.34824 22.28914 22.42620 22.51574 22.59705 22.63463 31.29142 31.44686 31.49142 41.42969 41.50339 191.58080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N N C C C C C H H H H H 0.169897 -0.413178 -0.189393 -0.046658 -0.350791 -0.006161 -0.422063 0.200742 -0.329252 -0.401643 0.220971 0.264748 0.268869 0.282128 0.361493 0.390291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N N C C C C C 0.169897 -0.022887 -0.189393 -0.046658 0.010703 -0.006161 0.111553 0.200742 -0.329252 -0.119515 0.220971 0.00000 -8.01452679e-01 4.72939489e-01 -7.59123049e-01 1.13773038e+02 -2.29421914e+01 8.57523293e+01 4.41094420e+00 -7.02617333e+00 7.58016818e+01 -9.1370 -5.7724 -2.5742 0.0001 0.0007 0.0009 20.6837 31.5706 45.5347 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 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 20.4597 31.5554 45.5178 79.1802 206.2304 251.9743 264.6456 343.1761 365.3366 470.5675 530.6916 596.2837 601.9159 647.1679 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