Gaussian 09 GINC-KIMIK2025 CBGUSER 000236235 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.0605 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25358.inp" -scrdir="/scratch/" chk=000236235.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 000236235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 11 7 9 11 13 10 11 14 8 9 10 12 1.2073 1.2073 1.2085 1.1651 1.4185 1.4229 1.0351 1.4185 1.4229 1.0351 1.5405 1.5175 1.5175 1.1303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 11 4 7 7 7 9 9 10 1 1 5 2 2 6 3 3 5 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 11 14 14 8 9 10 12 10 12 12 5 8 8 6 8 8 5 6 6 125.9557 117.6309 116.4126 125.9553 117.631 116.413 116.915 106.2093 106.207 111.623 117.7532 107.5501 107.5531 119.3299 123.75 116.9198 119.3299 123.7492 116.9204 122.1715 122.1722 115.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 9 9 13 13 11 11 14 14 10 10 14 14 4 4 4 7 7 10 10 12 12 7 7 9 9 12 12 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 1 8 1 8 3 6 3 6 2 8 2 8 3 5 3 5 9 10 12 1 5 1 5 1 5 2 6 2 6 2 6 176.8555 -2.9618 -3.4659 176.7168 177.6746 -3.7909 -2.0074 176.5271 -176.806 2.9399 3.5193 -176.7349 -177.6628 3.8027 2.0155 -176.519 -116.9379 116.9402 0.0001 71.0583 -109.1333 -170.1639 9.6445 -48.5734 131.235 -71.122 109.1444 170.099 -9.6345 48.51 -131.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 14 14 14 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= 2628 NPrTT= 14101 LenC2= 2478 LenP2D= 9242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.80D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00336 0.00863 0.01267 0.01390 0.01425 0.01432 0.03411 0.04022 0.04513 0.07399 0.08662 0.15875 0.15892 0.16010 0.19609 0.20617 0.22667 0.23247 0.24924 0.24973 0.25335 0.29620 0.30099 0.30627 0.31998 0.39278 0.39480 0.41257 0.42019 0.42198 0.42355 0.75011 0.99758 1.01261 1.03239 RFO step: Lambda=-9.24804894D-07. 1 2 3 0.00148506 0.00000114 0.00000000 0.00000278 0.00000259 0.00000259 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.37374 2.37374 2.36650 2.34517 2.65565 2.66637 1.93754 2.65564 2.66637 1.93754 3.13710 2.86481 2.86482 2.07707 2.21375 2.05153 2.01535 2.21374 2.05153 2.01536 1.95579 1.81761 1.81760 1.87896 2.02719 1.95283 1.95281 2.13355 2.14829 1.99935 2.13354 2.14829 1.99933 2.14231 2.14231 1.99777 2.97643 -0.23107 -0.08462 2.99107 -3.13986 -0.04028 -0.07737 3.02221 -2.97668 0.23125 0.08433 -2.99092 3.13975 0.04018 0.07730 -3.02228 -2.07565 2.07558 -0.00003 1.57961 -1.49545 -2.71649 0.49163 -0.44491 2.76321 -1.57925 1.49537 2.71685 -0.49171 0.44526 -2.76330 0.00016 0.00016 0.00024 -0.00040 -0.00011 -0.00007 0.00001 -0.00011 -0.00007 0.00001 0.00044 -0.00006 -0.00006 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00011 0.00011 0.00017 -0.00003 -0.00017 -0.00018 0.00003 -0.00017 -0.00018 0.00003 0.00009 0.00029 0.00029 -0.00001 0.00024 -0.00021 0.00000 0.00024 -0.00021 0.00000 -0.00020 -0.00006 -0.00006 -0.00022 0.00028 0.00000 0.00000 -0.00001 -0.00022 0.00028 -0.00001 -0.00022 0.00028 0.00002 0.00002 0.00000 0.00044 0.00123 -0.00005 0.00074 -0.00036 0.00027 0.00012 0.00075 -0.00048 -0.00119 0.00000 -0.00071 0.00034 -0.00030 -0.00013 -0.00076 0.00014 -0.00013 0.00001 -0.00195 -0.00276 -0.00192 -0.00273 -0.00166 -0.00247 0.00202 0.00274 0.00199 0.00272 0.00172 0.00245 0.00019 0.00019 0.00025 -0.00038 -0.00024 -0.00019 0.00001 -0.00022 -0.00019 0.00001 0.00240 -0.00038 -0.00038 -0.00017 -0.00003 -0.00010 0.00015 -0.00001 -0.00010 0.00014 0.00002 -0.00034 -0.00038 -0.00079 0.00019 0.00050 0.00055 0.00002 -0.00010 0.00001 0.00005 -0.00008 0.00006 -0.00002 -0.00002 0.00003 0.00106 -0.00020 0.00084 -0.00042 0.00040 0.00035 0.00061 0.00056 -0.00009 -0.00062 0.00031 -0.00021 0.00005 0.00011 -0.00033 -0.00028 -0.00016 -0.00004 -0.00012 -0.00098 0.00029 -0.00157 -0.00030 -0.00010 0.00117 -0.00043 0.00010 0.00013 0.00067 -0.00131 -0.00078 0.00029 0.00029 0.00042 -0.00041 -0.00041 -0.00037 0.00004 -0.00039 -0.00037 0.00004 0.00248 -0.00009 -0.00009 -0.00018 0.00020 -0.00031 0.00015 0.00022 -0.00031 0.00015 -0.00018 -0.00039 -0.00044 -0.00101 0.00046 0.00051 0.00055 0.00001 -0.00032 0.00028 0.00005 -0.00030 0.00033 -0.00001 0.00000 0.00003 0.00150 0.00103 0.00078 0.00032 0.00004 0.00062 0.00073 0.00130 -0.00058 -0.00181 0.00031 -0.00093 0.00039 -0.00019 -0.00046 -0.00104 -0.00003 -0.00017 -0.00011 -0.00293 -0.00247 -0.00349 -0.00303 -0.00175 -0.00130 0.00159 0.00284 0.00212 0.00338 0.00041 0.00167 2.37404 2.37404 2.36693 2.34475 2.65524 2.66600 1.93758 2.65525 2.66600 1.93758 3.13958 2.86473 2.86473 2.07688 2.21395 2.05122 2.01551 2.21397 2.05122 2.01550 1.95561 1.81721 1.81717 1.87795 2.02765 1.95333 1.95337 2.13356 2.14797 1.99963 2.13359 2.14798 1.99967 2.14230 2.14230 1.99780 2.97793 -0.23003 -0.08383 2.99139 -3.13981 -0.03966 -0.07664 3.02352 -2.97726 0.22944 0.08464 -2.99185 3.14014 0.03999 0.07683 -3.02332 -2.07568 2.07542 -0.00014 1.57668 -1.49793 -2.71998 0.48860 -0.44666 2.76192 -1.57767 1.49822 2.71897 -0.48833 0.44567 -2.76163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000089 0.005490 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121119e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 11 7 9 11 13 10 11 14 8 9 10 12 1.2561 1.2561 1.2523 1.241 1.4053 1.411 1.0253 1.4053 1.411 1.0253 1.6601 1.516 1.516 1.0991 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 9 9 11 10 10 11 4 7 7 7 9 9 10 1 1 5 2 2 6 3 3 5 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 13 13 11 14 14 8 9 10 12 10 12 12 5 8 8 6 8 8 5 6 6 126.8385 117.5441 115.4713 126.8382 117.5442 115.4714 112.0584 104.1412 104.141 107.6566 116.1494 111.8888 111.8879 122.2435 123.0882 114.5541 122.243 123.0878 114.5534 122.7452 122.7452 114.4636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 13 13 9 9 13 13 11 11 14 14 10 10 14 14 4 4 4 7 7 10 10 12 12 7 7 9 9 12 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 9 9 9 9 9 9 10 10 10 10 10 1 8 1 8 3 6 3 6 2 8 2 8 3 5 3 5 9 10 12 1 5 1 5 1 5 2 6 2 6 2 170.5369 -13.2391 -4.8481 171.3759 -179.9004 -2.3077 -4.4327 173.1601 -170.5513 13.2495 4.8319 -171.3673 179.8947 2.3019 4.4287 -173.164 -118.9261 118.9221 -0.0015 90.505 -85.6831 -155.6435 28.1684 -25.4914 158.3205 -90.4845 85.6786 155.6639 -28.173 25.5114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.0605 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.768829 0.000000 4.574434 4.574440 0.000000 3.562044 3.562467 6.134289 0.000000 2.268753 4.078434 2.305715 4.451439 0.000000 4.078489 2.268758 2.305720 4.451510 2.408682 0.000000 3.014452 3.014917 4.997216 1.165055 3.423585 3.423663 0.000000 2.407480 2.407475 4.155625 2.314121 2.502818 2.502834 1.540451 0.000000 1.207253 3.721206 3.621833 3.283522 1.418489 2.875807 2.445598 1.517517 0.000000 3.721282 1.207254 3.621835 3.283507 2.875807 1.418493 2.445564 1.517522 2.598163 0.000000 3.598801 3.598783 1.208462 4.983867 1.422939 1.422936 3.871443 2.948610 2.531233 2.531230 0.000000 2.670894 2.670600 5.004618 2.484382 3.287988 3.287971 2.221230 1.130318 2.148237 2.148282 3.808095 0.000000 2.494277 5.111249 2.528872 5.234620 1.035070 3.335340 4.248130 3.440128 2.108397 3.910156 2.099157 4.146107 0.000000 5.111301 2.494302 2.528887 5.234755 3.335335 1.035065 4.248278 3.440144 3.910148 2.108397 2.099154 4.146054 4.173698 0.000000 1.6395830 0.9975249 0.6811474 -14.08689 -14.08688 -10.08734 -10.06726 -10.06724 -9.98979 -1.18619 -1.05263 -1.03971 -1.03558 -0.91700 -0.87643 -0.79763 -0.65479 -0.63539 -0.62906 -0.56925 -0.56339 -0.50388 -0.49397 -0.47551 -0.46271 -0.45040 -0.42941 -0.42091 -0.41168 -0.40757 -0.39921 -0.38207 -0.29252 -0.29006 -0.28858 -0.28539 -0.25118 -0.21733 -0.16946 -0.11571 -0.06931 -0.02895 0.02393 0.04728 0.06801 0.10135 0.10686 0.11360 0.13481 0.13688 0.14437 0.19181 0.20407 0.23364 0.23847 0.27296 0.27352 0.29280 0.29957 0.30152 0.30809 0.36042 0.37881 0.38389 0.39985 0.41949 0.45253 0.46302 0.48167 0.49388 0.51399 0.53336 0.54810 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13247 0.85918 0.97762 0.83439 1.27125 1.11920 1.01229 0.38836 0.22262 0.33900 1.13247 0.85918 0.97762 0.83438 1.27136 1.11913 1.01224 0.38845 0.22260 0.33892 1.13246 0.85922 0.97634 0.82839 1.06267 1.31173 1.03430 0.20568 0.42080 0.34631 1.13263 0.85886 0.99943 0.88661 1.04644 0.88202 1.41023 0.14534 0.28875 0.40635 1.15922 0.83107 0.83351 0.72322 0.98372 0.97814 1.14710 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AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.751510 0.000000 4.667158 4.667157 0.000000 3.791894 3.791643 5.881038 0.000000 2.331597 4.087940 2.338940 4.304657 0.000000 4.087914 2.331590 2.338940 4.304577 2.372893 0.000000 3.244536 3.244342 4.644123 1.241009 3.192686 3.192622 0.000000 2.440351 2.440349 4.153570 2.417308 2.458402 2.458393 1.660081 0.000000 1.256131 3.715567 3.651571 3.369300 1.405308 2.842751 2.506753 1.515994 0.000000 3.715513 1.256131 3.651567 3.369267 2.842742 1.405306 2.506751 1.515996 2.573366 0.000000 3.647685 3.647691 1.252299 4.764336 1.410980 1.410980 3.550129 2.906320 2.518620 2.518615 0.000000 2.651426 2.651468 5.176070 2.461672 3.375754 3.375753 2.251853 1.099135 2.179159 2.179151 3.923887 0.000000 2.555567 5.104545 2.533664 5.068890 1.025300 3.286664 4.003064 3.391711 2.087757 3.864376 2.070367 4.230759 0.000000 5.104522 2.555549 2.533664 5.068744 3.286668 1.025300 4.002947 3.391696 3.864392 2.087756 2.070368 4.230761 4.109302 0.000000 1.4501441 1.0017192 0.7298369 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2628 NPrTT= 14101 LenC2= 2484 LenP2D= 9227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -618.259342286969 -618.221748690093 0.037593596876 -617.424348582958 0.797400107135 -617.749012617100 -0.324664034142 -618.548659391736 -0.799646774636 -618.554484018397 -0.005824626661 -618.587321440297 -0.032837421900 -618.588941686502 -0.001620246206 -618.589454985649 -0.000513299146 -618.589477566297 -0.000022580648 -618.589481495924 -0.000003929627 -618.589437934995 0.000043560929 -618.589429706247 0.000008228749 -618.589438646212 -0.000008939965 -618.589439079324 -0.000000433113 -618.589439087425 -0.000000008101 -618.589439089731 -0.000000002306 -618.589439090208 -0.000000000477 -618.589439090247 -0.000000000039 -618.589439090252 -0.000000000005 -618.589439090263 -0.000000000012 -618.589439090 21 6.168791871003e+02 -2.654586214002e+03 8.170521319693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24038464. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39785235e-01 1.30069208e-04 3.31569942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 7 7 7 6 6 6 6 1 1 1 -0.037745072 0.062357362 0.013699458 -0.037712124 -0.062368679 0.013730956 0.064551587 0.000010055 -0.017631134 -0.133621175 -0.000021760 0.031321808 -0.005279796 -0.014422505 -0.002352900 -0.005304419 0.014415130 -0.002404235 0.117507568 0.000014934 -0.056799864 0.006791840 0.000017609 0.039021368 0.045425947 -0.045606524 -0.010876048 0.045425571 0.045626089 -0.010795335 -0.054277151 -0.000005406 0.016029377 0.002696783 -0.000011629 -0.014339085 -0.004228971 -0.007546159 0.000700225 -0.004230589 0.007541484 0.000695410 0.133621175 0.039488079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.615552317613 -618.615777951376 -0.000225633763 -618.615710876763 0.000067074613 -618.615781153264 -0.000070276501 -618.615784680072 -0.000003526808 -618.615785134386 -0.000000454314 -618.615834246619 -0.000049112233 -618.615834322417 -0.000000075798 -618.615834238879 0.000000083539 -618.615834391099 -0.000000152220 -618.615834394126 -0.000000003027 -618.615834394778 -0.000000000652 -618.615834394870 -0.000000000092 -618.615834394886 -0.000000000016 -618.615834394884 0.000000000003 -618.615834395 15 6.161617579646e+02 -2.642033467667e+03 8.112313437100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24038460. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 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 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 -18.889129 -18.803219 -18.803218 -18.797615 -14.174982 -14.096609 -14.096605 -10.094534 -10.070742 -10.070723 -9.993073 -1.133061 -1.037353 -1.012932 -1.010084 -0.925027 -0.887969 -0.784258 -0.664113 -0.643924 -0.641572 -0.581827 -0.555817 -0.498055 -0.491661 -0.464651 -0.450374 -0.447473 -0.429579 -0.413815 -0.410735 -0.399803 -0.396829 -0.381305 -0.294945 -0.289859 -0.287530 -0.281903 -0.253107 -0.242186 -0.195913 -0.132875 -0.079663 -0.046810 0.024727 0.049140 0.052613 0.080964 0.100271 0.107528 0.109933 0.119406 0.144166 0.172847 0.195250 0.231148 0.239220 0.256302 0.277319 0.283360 0.294802 0.302592 0.302940 0.344963 0.367482 0.368017 0.403264 0.404108 0.430036 0.450342 0.457025 0.473188 0.495179 0.507806 0.517108 0.542663 0.561476 0.599271 0.604627 0.614180 0.646607 0.657899 0.702866 0.742994 0.749326 0.760443 0.772265 0.780048 0.785497 0.829563 0.835884 0.855354 0.874525 0.936349 0.970095 0.978693 1.121005 1.163585 1.201703 1.351912 1.365747 1.499267 1.587905 1.636196 1.648729 22.246800 22.360863 22.418005 22.567640 31.261454 31.394539 31.417692 41.357004 41.476829 41.488866 41.497440 29.115843 29.116963 29.117060 29.117319 22.048045 22.043220 22.043787 15.959578 15.956323 15.958484 15.952870 2.699708 2.293294 2.568608 2.613229 2.337106 2.209111 1.807715 2.152426 2.156782 1.871508 1.628628 1.524335 1.870293 1.708469 1.587823 2.072604 1.608344 2.573393 1.888129 2.475969 2.133673 1.946775 1.869599 2.074180 2.249962 2.402007 2.413050 2.504432 2.410234 2.566288 2.347184 2.372611 2.375822 1.458552 1.463921 2.396922 2.483148 1.891536 1.706425 2.333805 2.335873 1.482096 2.409860 1.363458 2.088615 1.382336 2.579531 1.365783 1.867649 1.361929 1.645042 2.322087 1.622873 2.522000 2.788748 3.447762 2.073953 3.278335 2.883655 2.042365 2.127530 2.677604 2.995143 2.054875 2.153586 2.424488 2.349941 2.563623 2.173978 2.727650 2.249695 2.675891 2.668090 2.671556 2.635748 2.883768 2.468683 2.748330 2.594586 2.703270 2.718726 2.633758 2.827259 2.930822 3.055593 2.675207 3.035579 3.344325 3.835648 3.798027 4.837561 5.099984 5.180142 5.149797 57.405586 57.404585 57.398037 57.387679 80.074132 80.074063 80.076664 105.849121 105.847010 105.843286 105.843998 6.161617579646D+02 PT566.100S 2017-12-16T10:49:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.156370 -0.156354 -0.177910 -0.056656 -0.402486 -0.402492 0.073009 -0.363261 0.196890 0.196894 0.197969 0.303513 0.373628 0.373627 0.00000 -14.09661 -14.09660 -10.09453 -10.07074 -10.07072 -9.99307 -1.13306 -1.03735 -1.01293 -1.01008 -0.92503 -0.88797 -0.78426 -0.66411 -0.64392 -0.64157 -0.58183 -0.55582 -0.49806 -0.49166 -0.46465 -0.45037 -0.44747 -0.42958 -0.41382 -0.41073 -0.39980 -0.39683 -0.38130 -0.29494 -0.28986 -0.28753 -0.28190 -0.25311 -0.24219 -0.19591 -0.13287 -0.07966 -0.04681 0.02473 0.04914 0.05261 0.08096 0.10027 0.10753 0.10993 0.11941 0.14417 0.17285 0.19525 0.23115 0.23922 0.25630 0.27732 0.28336 0.29480 0.30259 0.30294 0.34496 0.36748 0.36802 0.40326 0.40411 0.43004 0.45034 0.45702 0.47319 0.49518 0.50781 0.51711 0.54266 0.56148 0.59927 0.60463 0.61418 0.64661 0.65790 0.70287 0.74299 0.74933 0.76044 0.77226 0.78005 0.78550 0.82956 0.83588 0.85535 0.87452 0.93635 0.97009 0.97869 1.12101 1.16358 1.20170 1.35191 1.36575 1.49927 1.58790 1.63620 1.64873 22.24680 22.36086 22.41801 22.56764 31.26145 31.39454 31.41769 41.35700 41.47683 41.48887 41.49744 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 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 -18.88913 -18.80322 -18.80322 -18.79761 -14.17498 -14.09661 -14.09660 -10.09453 -10.07074 -10.07072 -9.99307 -1.13306 -1.03735 -1.01293 -1.01008 -0.92503 -0.88797 -0.78426 -0.66411 -0.64392 -0.64157 -0.58183 -0.55582 -0.49806 -0.49166 -0.46465 -0.45037 -0.44747 -0.42958 -0.41382 -0.41073 -0.39980 -0.39683 -0.38130 -0.29494 -0.28986 -0.28753 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13257 0.85909 0.98262 0.85620 1.23969 1.09798 1.02183 0.39755 0.25375 0.34020 1.13257 0.85909 0.98262 0.85620 1.23978 1.09790 1.02182 0.39763 0.25376 0.34012 1.13255 0.85914 0.98004 0.85146 1.02962 1.31068 1.03065 0.23503 0.43616 0.34403 1.13280 0.85877 1.00800 0.91413 1.00329 0.88757 1.38104 0.15830 0.31200 0.42285 1.15918 0.83109 0.83379 0.70682 1.00758 0.99021 1.12721 0.13111 0.17875 0.39754 1.15918 0.83109 0.83379 0.70682 1.00763 0.99023 1.12716 0.13120 0.17877 0.39742 1.16075 0.82925 0.98645 0.89152 0.92341 0.68523 0.99050 -0.01050 0.20584 0.24797 1.17439 0.81383 0.74313 0.69870 0.92305 0.85531 0.83909 0.18770 0.02011 0.14465 1.17452 0.81418 0.79242 0.23974 0.83322 0.89376 0.76459 0.08816 0.06971 0.13186 1.17452 0.81418 0.79242 0.23975 0.83324 0.89370 0.76462 0.08817 0.06974 0.13183 1.17447 0.81450 0.79847 0.11510 0.85997 0.84575 0.79553 0.06702 0.18954 0.12968 0.50036 0.16995 0.47859 0.14506 0.47859 0.14506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.181476 -0.181480 -0.209365 -0.078754 -0.363281 -0.363277 0.089581 -0.399961 0.197829 0.197827 0.209965 0.329693 0.376350 0.376351 0.00000 4.36916164e-01 1.91801599e-04 5.75462285e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1105 0.0005 0.1463 1.1201 -71.0287 -67.4550 -64.8792 -0.0002 3.0668 0.0013 -3.2410 0.3326 2.9084 -0.0002 3.0668 0.0013 -35.1798 0.0057 -2.1377 25.6306 -0.0089 16.0661 -5.3002 0.0217 -24.2533 -0.0020 -1160.0277 -719.3614 -236.5028 -0.1035 47.1084 0.0063 0.1030 16.4960 0.1060 -241.1657 -218.6144 -166.0291 0.0092 18.1482 -0.0252 0 -618.6158344 9.163E-9 1.878E-4 -2.4096397,0.2472893,2.1623504,-0.0001495,2.2800625,0.0009463 C01 [X(C4H3N3O4)] 0.4369162 0.0001918 0.0575462 @ -0.000090699 0.000135701 0.000018267 -0.000085545 -0.000132327 0.000037408 0.000222453 -0.000000019 -0.000104563 0.000398634 -0.000000111 0.000004849 -0.000036615 -0.000090169 0.000027081 -0.000029904 0.000093482 0.000037346 -0.000607186 -0.000001630 -0.000384119 0.000258926 0.000001390 0.000565789 0.000178678 -0.000185910 -0.000111122 0.000161734 0.000178087 -0.000158499 -0.000321292 -0.000000153 0.000121563 -0.000015755 0.000001846 -0.000048796 -0.000016762 0.000023427 -0.000002675 -0.000016668 -0.000023615 -0.000002528 154.0605 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000236235 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0605 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25843.inp" -scrdir="/scratch/" chk=000236235-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 000236235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 14 14 14 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 (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| 0.000615 0.000190 0.017395 0.006101 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.759789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.0245225167 116 276 116 40 40 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.751510 0.000000 4.667158 4.667157 0.000000 3.791894 3.791643 5.881039 0.000000 2.331597 4.087940 2.338940 4.304658 0.000000 4.087914 2.331590 2.338940 4.304577 2.372892 0.000000 3.244536 3.244341 4.644123 1.241009 3.192686 3.192622 0.000000 2.440352 2.440348 4.153571 2.417308 2.458403 2.458393 1.660080 0.000000 1.256131 3.715567 3.651571 3.369300 1.405308 2.842751 2.506753 1.515994 0.000000 3.715513 1.256131 3.651568 3.369268 2.842742 1.405306 2.506750 1.515995 2.573365 0.000000 3.647685 3.647691 1.252299 4.764337 1.410979 1.410980 3.550129 2.906320 2.518620 2.518615 0.000000 2.651426 2.651468 5.176070 2.461672 3.375754 3.375753 2.251853 1.099136 2.179159 2.179151 3.923887 0.000000 2.555567 5.104545 2.533664 5.068890 1.025301 3.286664 4.003065 3.391711 2.087758 3.864376 2.070367 4.230759 0.000000 5.104522 2.555548 2.533664 5.068744 3.286667 1.025300 4.002947 3.391695 3.864392 2.087756 2.070368 4.230761 4.109302 0.000000 C4H3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0605 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,3,4/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,7.2,8.1,9.1,10.1,11.1/rA:14O1O1O1O1NNN2CC3C3C3HHH/rB:;;;;;s4;s7;s1s5s8;s2s6s8;s3s5s6;s8;s5;s6;/rC:;;;;;;;;;;;;;; 1.4501442 1.0017191 0.7298369 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= 2628 NPrTT= 14101 LenC2= 2484 LenP2D= 9227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -618.233275484757 -618.195350579037 0.037924905721 -617.707608678157 0.487741900880 -616.588783241014 1.118825437143 -616.588813562637 -0.000030321622 -616.924549243226 -0.335735680589 -616.262337890958 0.662211352268 -610.101506214133 6.160831676825 -618.030017284642 -7.928511070510 -618.341604765267 -0.311587480625 -618.507444839365 -0.165840074098 -618.589143009673 -0.081698170309 -618.612022469801 -0.022879460128 -618.615181124909 -0.003158655108 -618.615791281505 -0.000610156595 -618.615818305178 -0.000027023673 -618.615822869145 -0.000004563967 -618.615823026601 -0.000000157456 -618.615823222126 -0.000000195525 -618.615823322971 -0.000000100845 -618.615823359206 -0.000000036235 -618.615823361604 -0.000000002398 -618.615823361755 -0.000000000151 -618.615823361767 -0.000000000012 -618.615823362 24 6.161618363364e+02 -2.642033608668e+03 8.112314264532e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24038648. IVT= 60526 IEndB= 60526 NGot= 939524096 MDV= 916435280 LenX= 916435280 LenY= 916421383 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24026820. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 4.25D+02 1.12D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 1.92D+02 4.10D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 1.00D+00 1.97D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 1.72D-03 5.05D-03. 41 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 1.27D-06 1.90D-04. 12 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 1.56D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 2.44D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.129 0.000 85.941 0.353 -0.001 56.270 272.818 -0.002 196.782 14.589 -0.005 140.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT367.400S 2017-12-16T10:51:03.000+01:00 -18.88913 -18.80322 -18.80322 -18.79761 -14.17498 -14.09661 -14.09660 -10.09453 -10.07074 -10.07072 -9.99307 -1.13306 -1.03735 -1.01293 -1.01008 -0.92502 -0.88797 -0.78426 -0.66411 -0.64392 -0.64157 -0.58182 -0.55582 -0.49805 -0.49166 -0.46465 -0.45037 -0.44747 -0.42958 -0.41381 -0.41073 -0.39980 -0.39683 -0.38130 -0.29494 -0.28986 -0.28753 -0.28190 -0.25311 -0.24219 -0.19591 -0.13288 -0.07966 -0.04681 0.02473 0.04914 0.05261 0.08097 0.10028 0.10753 0.10994 0.11941 0.14418 0.17285 0.19528 0.23116 0.23927 0.25631 0.27732 0.28336 0.29485 0.30260 0.30295 0.34498 0.36749 0.36802 0.40327 0.40414 0.43004 0.45034 0.45704 0.47318 0.49517 0.50781 0.51710 0.54267 0.56147 0.59928 0.60463 0.61417 0.64660 0.65790 0.70287 0.74300 0.74932 0.76044 0.77226 0.78004 0.78551 0.82957 0.83589 0.85536 0.87453 0.93636 0.97010 0.97869 1.12100 1.16360 1.20172 1.35193 1.36576 1.49926 1.58791 1.63619 1.64873 22.24680 22.36086 22.41801 22.56764 31.26146 31.39454 31.41770 41.35700 41.47683 41.48887 41.49744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C H H H -0.181488 -0.181493 -0.209369 -0.078752 -0.363316 -0.363313 0.089556 -0.399861 0.197832 0.197831 0.209993 0.329684 0.376348 0.376348 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 O N N N C C C C -0.181488 -0.181493 -0.209369 -0.078752 0.013032 0.013035 0.089556 -0.070178 0.197832 0.197831 0.209993 0.00000 -4.34299176e-01 3.31528570e-05 -7.48018909e-02 1.11129485e+02 5.94310951e-05 8.59407503e+01 3.53135541e-01 -6.30021538e-04 5.62703908e+01 -10.5965 -5.2763 -0.0004 0.0006 0.0007 6.2888 48.9639 56.7816 148.7361 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 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 48.9593 56.7735 148.7358 152.8975 215.3020 225.5862 310.0777 355.9530 404.8432 469.8944 476.6939 565.4877 575.2481 616.4999 637.2534 678.7260 744.7031 749.1618 792.5086 918.2631 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