Gaussian 09 GINC-KIMIK2160 CBGUSER 000152160 EM64L-G09RevD.01 2-Sep-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 80.0449 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32196.inp" -scrdir="/scratch/" chk=000152160.chk nprocshared=12 mem=21GB #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 000152160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 6 6 6 2 3 4 6 5 7 8 9 10 11 12 13 14 1.2762 1.2732 1.4692 1.4654 1.5109 1.0948 1.0945 1.0953 1.0954 1.0945 1.0952 1.0942 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 2 5 5 7 4 4 4 9 9 10 3 3 3 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 4 6 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 127.4097 118.3127 114.2775 113.1648 106.9724 109.4569 108.3105 111.8391 111.4684 108.7111 111.3719 111.4553 110.2328 107.6794 107.9952 107.962 111.3991 108.8333 111.4106 107.6285 109.7869 107.6296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 1 1 1 3 3 3 2 2 2 2 2 2 7 7 7 8 8 8 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 5 7 8 5 7 8 12 13 14 9 10 11 9 10 11 9 10 11 0.033 179.9921 89.3158 -149.3306 -30.9532 -90.6473 30.7064 149.0837 -61.5012 179.9879 61.4687 -59.3893 60.8886 -179.2441 -179.2246 -58.9467 60.9206 58.8392 179.1171 -61.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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= 1378 NPrTT= 6936 LenC2= 1362 LenP2D= 5217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.96D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00621 0.00837 0.03761 0.04512 0.04957 0.05343 0.05739 0.05905 0.08725 0.09615 0.10455 0.12642 0.14721 0.15813 0.16007 0.16100 0.16368 0.17041 0.23079 0.24390 0.26498 0.29890 0.30885 0.34092 0.34118 0.34209 0.34253 0.34259 0.34294 0.34325 0.34562 0.35260 0.43212 0.63482 0.78392 RFO step: Lambda=-1.88095305D-07. 1 2 0.00076058 0.00000036 0.00000053 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 2.49060 2.48691 2.85303 2.80319 2.90169 2.07909 2.08673 2.08322 2.08589 2.08651 2.09440 2.07746 2.09442 2.21079 2.04759 2.02479 1.95863 1.93448 1.85741 1.84991 1.96932 1.93340 1.91412 1.92509 1.94011 1.90948 1.89827 1.89977 1.89035 1.94413 1.86786 1.94366 1.92733 1.85526 1.92662 0.00278 -3.13352 0.97849 3.12574 -1.12041 -2.16788 -0.02063 2.01640 -1.02865 -3.13687 1.03923 -0.99540 1.11167 -3.08462 -3.07653 -0.96946 1.11743 1.05304 -3.12308 -1.03618 -0.00002 0.00024 0.00009 0.00005 -0.00006 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00019 -0.00006 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00011 0.00018 0.00011 0.00016 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 0.00000 -0.00002 -0.00008 -0.00002 -0.00018 0.00003 0.00015 0.00014 -0.00013 -0.00012 0.00007 -0.00002 -0.00002 0.00021 -0.00007 0.00001 -0.00005 0.00007 0.00001 0.00002 -0.00006 0.00015 -0.00002 0.00011 -0.00026 0.00009 0.00002 -0.00005 -0.00134 -0.00151 -0.00129 -0.00128 -0.00145 -0.00123 0.00012 -0.00007 -0.00026 -0.00012 -0.00007 -0.00006 0.00013 0.00019 0.00019 -0.00012 -0.00007 -0.00006 -0.00012 0.00016 0.00024 -0.00019 -0.00012 0.00000 -0.00004 0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00003 0.00028 0.00012 -0.00040 0.00027 -0.00021 -0.00024 -0.00014 0.00025 0.00027 0.00003 0.00029 -0.00004 -0.00009 -0.00008 -0.00010 0.00002 0.00001 0.00008 0.00011 -0.00004 -0.00021 0.00004 0.00014 0.00025 0.00044 0.00047 0.00032 0.00035 0.00037 0.00022 -0.00047 -0.00048 -0.00065 -0.00018 -0.00012 -0.00018 0.00010 0.00017 0.00011 -0.00032 -0.00025 -0.00031 -0.00001 0.00034 0.00035 -0.00003 -0.00019 -0.00005 -0.00009 -0.00006 -0.00013 -0.00002 0.00001 -0.00008 0.00000 0.00010 0.00015 -0.00025 0.00041 -0.00034 -0.00037 -0.00007 0.00024 0.00025 0.00024 0.00022 -0.00003 -0.00014 0.00000 -0.00009 0.00004 -0.00005 0.00023 0.00009 0.00007 -0.00047 0.00013 0.00015 0.00019 -0.00089 -0.00104 -0.00097 -0.00093 -0.00108 -0.00101 -0.00035 -0.00056 -0.00092 -0.00031 -0.00018 -0.00024 0.00024 0.00036 0.00031 -0.00044 -0.00032 -0.00037 2.49059 2.48725 2.85338 2.80316 2.90149 2.07904 2.08663 2.08316 2.08576 2.08649 2.09441 2.07737 2.09443 2.21089 2.04774 2.02454 1.95904 1.93415 1.85704 1.84985 1.96956 1.93365 1.91436 1.92531 1.94009 1.90934 1.89827 1.89968 1.89039 1.94408 1.86810 1.94374 1.92740 1.85479 1.92676 0.00293 -3.13333 0.97760 3.12470 -1.12138 -2.16881 -0.02171 2.01539 -1.02900 -3.13743 1.03831 -0.99570 1.11148 -3.08486 -3.07629 -0.96910 1.11774 1.05260 -3.12340 -1.03656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000048 0.002255 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.759865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 6 6 6 2 3 4 6 5 7 8 9 10 11 12 13 14 1.318 1.316 1.5098 1.4834 1.5355 1.1002 1.1042 1.1024 1.1038 1.1041 1.1083 1.0993 1.1083 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 2 2 5 5 7 4 4 4 9 9 10 3 3 3 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 4 6 5 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 126.6691 117.3183 116.012 112.2212 110.8377 106.4216 105.9922 112.8339 110.7757 109.6708 110.2995 111.1604 109.4051 108.7631 108.8489 108.3089 111.3905 107.0207 111.3634 110.4278 106.2986 110.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1 4 1 1 1 3 3 3 2 2 2 2 2 2 7 7 7 8 8 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 3 3 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 5 5 6 6 5 7 8 5 7 8 12 13 14 9 10 11 9 10 11 9 10 0.1591 -179.5377 56.0633 179.0918 -64.1949 -124.2104 -1.182 115.5314 -58.9372 -179.7296 59.5434 -57.0322 63.6938 -176.7358 -176.2722 -55.5462 64.0241 60.3348 -178.9392 -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 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.276186 0.000000 2.285617 1.273235 0.000000 2.359167 1.469183 2.306048 0.000000 3.104740 2.395228 3.065311 1.510857 0.000000 2.646119 2.288369 1.465447 3.638484 4.313672 0.000000 3.205030 2.104409 2.430950 1.094770 2.170673 3.866463 0.000000 2.487549 2.089699 3.155241 1.094515 2.165892 4.339740 1.779120 0.000000 2.912200 2.650586 3.512558 2.165281 1.095286 4.514973 3.084717 2.518226 0.000000 3.543175 2.664094 2.885943 2.166378 1.095367 4.067320 2.525842 3.082067 1.768666 0.000000 4.059854 3.359987 4.015672 2.150454 1.094518 5.342124 2.519415 2.514423 1.771535 1.771227 0.000000 2.655193 2.620782 2.125602 4.002035 4.373022 1.095202 4.453495 4.685630 4.335011 4.085321 5.457162 0.000000 3.724579 3.201212 2.092889 4.398469 5.007918 1.094236 4.416298 5.199200 5.328319 4.574721 5.987892 1.767111 0.000000 2.655294 2.620743 2.125770 4.002169 4.929847 1.095239 4.236383 4.476838 5.083985 4.878409 5.931631 1.791964 1.767153 0.000000 7.0484676 2.4700001 2.1269558 -9.89680 -1.07431 -0.88899 -0.76235 -0.67251 -0.60608 -0.51458 -0.46371 -0.45497 -0.44187 -0.40604 -0.38262 -0.36680 -0.34598 -0.33641 -0.32180 -0.24223 -0.21997 -0.21126 -0.07382 0.08775 0.09172 0.10926 0.11808 0.12645 0.15452 0.16397 0.16812 0.18530 0.19018 0.19713 0.20377 0.23979 0.24852 0.26497 0.27206 0.28521 0.31091 0.32981 0.34127 0.40725 0.41831 0.51656 0.55103 0.56514 0.60424 0.62116 0.67549 0.70155 0.72943 0.81872 0.85444 0.89355 0.91715 0.98012 1.06303 1.07084 1.07337 1.08155 1.10458 1.12057 1.24146 1.31833 1.39575 1.69606 22.49035 22.54927 22.63159 31.26345 31.51323 41.54777 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 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 -18.76191 -14.15623 -14.02723 -9.94283 -9.91494 -9.89680 -1.07431 -0.88899 -0.76235 -0.67251 -0.60608 -0.51458 -0.46371 -0.45497 -0.44187 -0.40604 -0.38262 -0.36680 -0.34598 -0.33641 -0.32180 -0.24223 -0.21997 -0.21126 -0.07382 0.08775 0.09172 0.10926 0.11808 0.12645 0.15452 0.16397 0.16812 0.18530 0.19018 0.19713 0.20377 0.23979 0.24852 0.26497 0.27206 0.28521 0.31091 0.32981 0.34127 0.40725 0.41831 0.51656 0.55103 0.56514 0.60424 0.62116 0.67549 0.70155 0.72943 0.81872 0.85444 0.89355 0.91715 0.98012 1.06303 1.07084 1.07337 1.08155 1.10458 1.12057 1.24146 1.31833 1.39575 1.69606 22.49035 22.54927 22.63159 31.26345 31.51323 41.54777 0.58055 0.00000 0.00000 0.00000 0.00001 0.00000 -0.07658 0.08399 0.02941 -0.01731 -0.01427 -0.03574 0.00649 -0.04544 -0.05349 0.03214 0.00231 -0.00085 -0.00493 0.00092 -0.00324 0.00287 -0.00009 -0.00052 -0.00030 0.00715 -0.01500 -0.02332 -0.02010 -0.00759 -0.01720 -0.00223 0.02107 -0.01568 -0.01147 -0.02046 0.02934 -0.00125 -0.00620 -0.00819 -0.01094 0.00082 -0.00976 0.00983 -0.02274 0.01809 0.00681 0.01432 -0.02337 0.00778 -0.00744 -0.00272 -0.00340 0.00033 -0.00025 0.00266 -0.00992 0.00302 0.00435 0.00060 0.00233 -0.01330 -0.00111 0.00278 0.01319 0.00629 0.00173 0.01002 -0.00540 0.15199 -0.00137 -0.00225 0.00223 -0.00675 -0.00097 -1.73067 0.45930 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.10157 0.11169 0.03927 -0.02311 -0.01909 -0.04777 0.00872 -0.06068 -0.07147 0.04280 0.00308 -0.00119 -0.00652 0.00126 -0.00425 0.00396 -0.00011 -0.00099 -0.00044 0.00996 -0.02026 -0.03129 -0.02674 -0.00998 -0.02197 -0.00294 0.02770 -0.02098 -0.01535 -0.02788 0.03996 -0.00202 -0.00859 -0.01128 -0.01588 0.00116 -0.01475 0.01187 -0.02988 0.02556 0.00936 0.01797 -0.02978 0.01053 -0.01102 -0.00120 -0.00511 -0.00029 -0.00040 0.00428 -0.01434 0.00441 0.00772 -0.00055 0.00426 -0.02095 -0.00128 0.00544 0.02196 0.01061 0.00274 0.01672 -0.00899 0.25504 0.00029 0.00047 -0.00046 0.00471 0.00062 1.88789 0.00882 0.00001 -0.00029 -0.00024 -0.00024 0.00016 0.29263 -0.32570 -0.11705 0.06916 0.05679 0.14134 -0.02688 0.17636 0.20807 -0.12198 -0.00870 0.00387 0.01757 -0.00427 0.01100 -0.01595 0.00017 0.01022 0.00205 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-0.52279 0.63016 -0.00325 -0.24303 -0.28260 -0.98601 0.48283 -0.17314 0.27972 0.60097 -0.41091 -0.40758 -0.47463 0.60554 -0.39399 0.64464 -0.72530 0.89013 -0.11367 -0.00419 -0.25701 0.62437 -1.32599 -0.18790 -0.54796 -0.38606 -0.32147 -1.23513 0.36787 1.91738 0.66716 -0.30905 -0.49797 0.06364 -0.02720 -0.02249 -0.14755 0.00045 0.00954 0.03326 0.00530 -0.00003 -0.00010 -0.00019 -0.00008 -0.00055 -0.00002 0.00577 0.01593 -0.03256 0.08090 -0.06756 -0.05833 0.12779 0.02051 -0.00205 -0.04320 0.19615 -0.01402 0.05405 0.11370 0.00790 0.07872 0.08467 -0.00459 0.07942 0.01534 -0.00912 -0.02162 -0.02197 0.05105 0.00900 -0.00046 -0.01374 -0.02408 0.11410 -0.06044 -0.05194 -0.02577 0.00130 0.00148 0.04205 0.06090 -0.02827 0.01718 0.01110 0.00608 -0.03233 -0.06143 0.04823 -0.06826 0.01055 -0.20813 0.25615 -0.04015 0.02244 -0.06339 -0.08341 0.31929 0.12918 0.34040 0.38457 0.29108 -1.17995 0.04227 -0.03005 -0.28659 0.17923 0.19002 0.31132 0.04056 0.00659 0.02683 -0.00091 0.01018 0.00951 0.00208 -0.00015 0.00006 -0.00029 -0.00009 0.00471 0.00009 -0.00402 -0.00650 0.00448 0.00406 -0.01457 -0.02288 0.05851 0.00858 0.00764 -0.02617 0.11295 -0.00696 0.03454 0.07994 0.00503 0.11260 0.11293 -0.02718 0.18937 0.04237 -0.25203 -0.60802 -0.94983 0.75897 0.32335 -0.13192 -0.39131 0.02470 1.51449 -0.82324 -0.92031 -0.03218 0.11425 -0.00595 0.34953 0.22406 -0.16563 0.37376 -0.35373 -0.03408 -0.07342 -0.31297 0.04333 0.28323 -0.11276 -0.49337 0.12287 -0.09332 -0.24174 -0.16668 0.08621 -1.54554 -0.88357 -0.24858 -1.03411 -0.21990 1.79884 -0.45539 -0.35224 0.36681 0.25362 0.16791 0.15722 0.18591 -0.02092 -0.20199 -0.01671 0.00911 0.02163 0.01425 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13266 0.85896 0.97778 0.93762 1.32099 0.91000 1.09204 0.43924 0.22405 0.39613 1.15951 0.83069 0.89448 0.55499 1.03303 0.95514 1.00481 0.11908 0.05639 0.30730 1.15993 0.83018 0.89963 0.79621 0.90173 1.03295 0.92603 -0.00263 0.23174 0.27130 1.17428 0.81417 0.74783 0.58878 0.76276 0.97717 0.92060 0.04235 0.18729 0.11239 1.17418 0.81441 0.72791 0.66737 0.91770 0.93948 0.88192 0.18381 0.21662 0.14136 1.17421 0.81439 0.74074 0.69276 0.81630 0.95975 0.94259 0.10485 0.22143 0.21103 0.51300 0.24339 0.51345 0.24375 0.51140 0.24647 0.51144 0.24601 0.51229 0.26443 0.50900 0.24513 0.51496 0.24999 0.50873 0.24413 0.9221 1.2622 0.2945 1.5907 -29.7225 -43.0006 -35.3552 -0.4532 1.3990 -1.5685 6.3036 -6.9745 0.6709 -0.4532 1.3990 -1.5685 -8.3343 -0.2642 2.9924 1.5787 0.8763 1.6602 -0.0807 -2.3406 1.5118 1.3930 -528.5251 -173.8358 -93.4091 -5.8900 3.5136 -3.8902 -0.6267 3.5307 3.6069 -117.2364 -107.9110 -41.4002 -1.2663 0.9820 0.2580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.317967 0.000000 2.353838 1.316016 0.000000 2.417186 1.509758 2.398747 0.000000 2.938424 2.507279 3.507147 1.535506 0.000000 2.682772 2.325697 1.483383 3.728288 4.683076 0.000000 3.292398 2.104516 2.401433 1.100207 2.208935 3.878290 0.000000 2.695666 2.101750 3.053745 1.104248 2.186326 4.273304 1.802146 0.000000 2.638406 2.738479 3.937174 2.178889 1.102392 4.876051 3.112568 2.532340 0.000000 3.311585 2.805190 3.529897 2.190848 1.103806 4.621773 2.545712 3.107955 1.793447 0.000000 3.944821 3.458363 4.396166 2.168748 1.104133 5.675586 2.571635 2.513451 1.794676 1.789752 0.000000 2.640533 2.634658 2.151281 4.069839 4.691609 1.108307 4.368458 4.724775 4.738541 4.478469 5.760017 0.000000 3.765119 3.233215 2.088941 4.486029 5.497889 1.099342 4.397703 5.066997 5.821150 5.335952 6.437327 1.813122 0.000000 2.650501 2.638588 2.150955 4.067661 5.120009 1.108321 4.370601 4.349081 5.157977 5.259434 6.095622 1.773748 1.812691 0.000000 7.9829527 2.2098967 1.9275448 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= 76 76 76 76 76 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 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= 1378 NPrTT= 6936 LenC2= 1358 LenP2D= 5169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 6.55D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.170948461782 -303.226371526794 -0.055423065012 -303.098014248096 0.128357278698 -303.079624209230 0.018390038867 -303.373509821557 -0.293885612328 -303.377438990530 -0.003929168973 -303.377608390765 -0.000169400235 -303.377620313531 -0.000011922766 -303.377620706802 -0.000000393271 -303.377617005519 0.000003701283 -303.377616465890 0.000000539629 -303.377617054967 -0.000000589077 -303.377617062709 -0.000000007742 -303.377617064283 -0.000000001574 -303.377617064416 -0.000000000133 -303.377617064421 -0.000000000005 -303.377617064419 0.000000000002 -303.377617064 17 3.024652211107e+02 -1.210100187836e+03 3.536621375128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5218177. IVT= 37274 IEndB= 37274 NGot= 2818572288 MDV= 2814252814 LenX= 2814252814 LenY= 2814246597 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62795446e-01 4.96578219e-01 1.15884522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.007622972 -0.043454075 -0.014142500 0.015189744 0.001284479 0.019501595 -0.028542781 0.039762907 0.002130668 0.015455162 0.000977341 0.006312630 0.012842679 0.004145219 -0.008417746 -0.006137832 0.009215461 -0.001330936 -0.002813257 0.003548730 0.000770605 -0.000376363 -0.005497015 0.000539677 0.000308417 -0.005337090 -0.002666689 -0.002760269 0.005092606 -0.000532939 0.006327469 0.001308926 0.000827920 -0.000727504 -0.007896759 -0.005925731 0.000826887 0.006283537 0.001688497 -0.001969381 -0.009434267 0.001244948 0.043454075 0.012165101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.386005012740 -303.386029914779 -0.000024902039 -303.386029283158 0.000000631622 -303.386030223062 -0.000000939904 -303.386030181009 0.000000042053 -303.386030268395 -0.000000087386 -303.386030268764 -0.000000000369 -303.386030268795 -0.000000000032 -303.386030268795 0.000000000001 -303.386030269 9 3.020132019251e+02 -1.197879743359e+03 3.479129262595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5218177. IVT= 37274 IEndB= 37274 NGot= 2818572288 MDV= 2814252814 LenX= 2814252814 LenY= 2814246597 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= 2926 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 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 -18.764940 -14.152755 -14.036051 -9.949845 -9.919495 -9.900397 -1.040613 -0.866935 -0.748603 -0.669260 -0.597751 -0.510338 -0.456232 -0.452375 -0.430896 -0.402959 -0.378318 -0.364131 -0.343748 -0.334772 -0.318082 -0.247114 -0.219588 -0.212525 -0.085366 0.075364 0.090376 0.103250 0.105421 0.121055 0.150323 0.159387 0.159968 0.171166 0.181299 0.188526 0.193202 0.245796 0.255386 0.263358 0.267353 0.276616 0.295118 0.307976 0.317735 0.378467 0.406353 0.501272 0.554384 0.556492 0.596633 0.618042 0.664323 0.713738 0.716324 0.809172 0.856269 0.884556 0.900202 0.959482 1.043422 1.054538 1.068137 1.083466 1.092747 1.149781 1.218177 1.286116 1.389376 1.664362 22.485784 22.541013 22.611344 31.268998 31.481499 41.527256 29.118365 22.047552 22.048160 15.957696 15.956793 15.957169 2.341211 2.448205 1.628435 1.576330 1.521186 1.771448 1.504535 1.492039 1.900141 1.249632 1.070447 1.173030 1.207368 1.376488 1.213885 2.009896 2.103354 2.333236 2.421578 2.253581 1.220105 1.422088 1.589964 1.140899 1.569632 1.007909 1.532057 1.352366 1.134188 1.263166 1.334243 1.238929 1.349830 1.370857 1.233987 1.517365 2.118670 1.328107 2.295630 3.042142 2.751908 2.341481 2.233195 2.235597 2.017546 2.121017 2.387278 2.252661 2.430305 2.493808 2.428082 3.034774 2.973843 3.027261 2.516589 2.629625 2.539305 2.586944 2.673457 2.801627 3.245908 2.926286 3.758965 5.175930 57.409896 57.395622 57.380673 80.097162 80.050187 105.845460 3.020132019251D+02 PT400.400S Sat Sep 2 12:15:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.289482 0.084579 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-0.00520 0.03207 0.00634 0.03112 -0.04664 0.08982 0.07170 -0.07154 -0.17201 0.25528 -0.00573 -0.08846 0.03381 -0.17186 -0.26944 0.28478 0.13700 0.64983 -0.95927 -0.15732 -0.04236 0.56879 -0.18957 0.19962 -0.07194 0.33954 0.05041 0.00821 0.02483 0.00001 0.01010 0.01100 0.00232 -0.00016 0.00008 -0.00030 0.00002 0.00472 0.00025 -0.00490 -0.00690 0.00338 0.00321 -0.01575 0.02552 0.05198 -0.02206 0.03254 0.01530 -0.10605 0.04629 0.05358 0.06081 0.03737 0.11086 0.11695 -0.03040 0.17476 0.15234 -0.05121 0.44912 -0.66827 0.96279 -0.55820 0.35809 0.45426 -0.26608 -1.49693 0.20540 -1.02681 -0.19888 0.22306 0.02180 0.47669 0.11302 -0.39791 0.11571 -0.11153 0.05512 0.09345 -0.37377 0.22340 -0.17300 0.16691 -0.37913 0.23271 0.09752 0.21400 0.02183 -0.20490 0.94918 -1.49444 -0.10968 -1.41976 1.19274 0.41988 -0.33607 -0.94805 -0.03939 0.40433 0.17321 0.20042 0.20100 -0.03931 -0.20052 -0.01641 0.00749 0.02264 0.01425 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13275 0.85891 0.98201 0.95300 1.34142 0.92858 1.01896 0.46246 0.27498 0.35161 1.15965 0.83065 0.89298 0.60930 1.01010 0.94855 0.97586 0.12121 0.12742 0.25223 1.16010 0.83004 0.91161 0.81865 0.86220 0.98898 0.95155 -0.00840 0.25926 0.28837 1.17437 0.81422 0.74709 0.60275 0.74983 0.96898 0.90511 0.03879 0.18808 0.11856 1.17422 0.81443 0.72642 0.67908 0.89034 0.94412 0.88334 0.16028 0.22803 0.14866 1.17426 0.81439 0.74103 0.69657 0.81411 0.94903 0.93223 0.10961 0.21714 0.20665 0.51032 0.24562 0.51054 0.25025 0.50624 0.24107 0.50896 0.26419 0.50786 0.27499 0.50308 0.24936 0.51203 0.25666 0.50298 0.24917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.304678 0.072050 -0.062369 -0.307767 -0.648919 -0.655020 0.244059 0.239216 0.252691 0.226853 0.217158 0.247565 0.231313 0.247848 0.00000 3.39828788e-01 3.99980131e-01 2.58009351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8638 1.0166 0.6558 1.4865 -29.2955 -40.9998 -37.4161 0.4721 1.4874 -3.0901 6.6083 -5.0960 -1.5123 0.4721 1.4874 -3.0901 -8.2348 -9.2358 7.2145 1.4889 -1.6890 2.8495 1.4441 -3.2246 4.0582 1.7952 -599.5888 -138.6273 -107.8354 -2.4833 14.7972 4.7630 -18.7568 17.0620 -17.9805 -125.6788 -124.9367 -39.5422 -5.4078 3.5742 1.4328 0 -303.3860303 4.919E-9 6.651E-5 4.9130995,-3.7887543,-1.1243452,0.3510007,1.1058344,-2.2973803 C01 [X(C3H8N2O1)] 0.3398288 0.3999801 0.2580094 @ -0.000001914 0.000013745 0.000003902 0.000146612 -0.000144965 -0.000124712 -0.000134051 0.000058773 0.000012599 0.000201235 0.000028802 0.000117780 -0.000086490 0.000006489 -0.000030955 -0.000092457 0.000115264 0.000081220 -0.000038326 -0.000022707 -0.000020018 -0.000018029 0.000008389 -0.000035243 0.000019987 0.000039951 0.000000315 0.000002851 -0.000022073 0.000041035 -0.000012315 -0.000001411 0.000006848 0.000001025 -0.000027267 0.000009797 0.000002714 -0.000039681 -0.000011667 0.000009158 -0.000013310 -0.000050900 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000152160 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 80.0449 0 1 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19976.inp" -scrdir="/scratch/" chk=000152160-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 000152160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000214 0.000069 0.020143 0.009387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157455e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 244.5675799410 76 176 76 24 24 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 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.317967 0.000000 2.353839 1.316016 0.000000 2.417187 1.509758 2.398747 0.000000 2.938424 2.507279 3.507147 1.535506 0.000000 2.682772 2.325697 1.483383 3.728289 4.683075 0.000000 3.292397 2.104516 2.401432 1.100206 2.208935 3.878290 0.000000 2.695666 2.101750 3.053744 1.104248 2.186326 4.273304 1.802145 0.000000 2.638406 2.738479 3.937174 2.178889 1.102392 4.876051 3.112568 2.532341 0.000000 3.311585 2.805190 3.529897 2.190848 1.103805 4.621772 2.545711 3.107955 1.793447 0.000000 3.944822 3.458363 4.396166 2.168748 1.104134 5.675586 2.571635 2.513451 1.794675 1.789752 0.000000 2.640532 2.634658 2.151282 4.069839 4.691609 1.108307 4.368458 4.724774 4.738541 4.478468 5.760017 0.000000 3.765119 3.233216 2.088942 4.486030 5.497889 1.099343 4.397703 5.066997 5.821151 5.335953 6.437328 1.813123 0.000000 2.650501 2.638588 2.150956 4.067662 5.120009 1.108322 4.370602 4.349081 5.157978 5.259435 6.095622 1.773748 1.812691 0.000000 C3H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,3,2,1/CRV:4.2,6.1/rA:14O1NN2CCCHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 7.9829496 2.2098970 1.9275449 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= 1378 NPrTT= 6936 LenC2= 1358 LenP2D= 5169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 6.55D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -303.171021635738 -303.213615435678 -0.042593799941 -303.026548774418 0.187066661260 -303.019205771521 0.007343002897 -303.383623139776 -0.364417368255 -303.385860343669 -0.002237203893 -303.386020824833 -0.000160481164 -303.386033346537 -0.000012521704 -303.386035264438 -0.000001917900 -303.386032128945 0.000003135493 -303.386031648400 0.000000480545 -303.386032158434 -0.000000510034 -303.386032166985 -0.000000008551 -303.386032169012 -0.000000002027 -303.386032169383 -0.000000000371 -303.386032169401 -0.000000000018 -303.386032169 16 3.020132202060e+02 -1.197879782898e+03 3.479129505812e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 939524096 MDV= 935204950 LenX= 935204950 LenY= 935198733 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= 2926 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5198085. 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= 2926 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= 2.77D-15 2.22D-09 XBig12= 1.13D+02 6.80D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.77D-15 2.22D-09 XBig12= 5.89D+01 2.00D+00. 42 vectors produced by pass 2 Test12= 2.77D-15 2.22D-09 XBig12= 1.01D-01 4.60D-02. 42 vectors produced by pass 3 Test12= 2.77D-15 2.22D-09 XBig12= 3.12D-05 6.96D-04. 20 vectors produced by pass 4 Test12= 2.77D-15 2.22D-09 XBig12= 1.71D-09 4.81D-06. 2 vectors produced by pass 5 Test12= 2.77D-15 2.22D-09 XBig12= 9.07D-14 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.160 4.574 53.006 -3.261 -0.702 38.200 105.852 33.814 142.510 -9.975 -7.998 57.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164.600S Sat Sep 2 12:16:16 2017 -18.76494 -14.15275 -14.03605 -9.94985 -9.91950 -9.90040 -1.04061 -0.86693 -0.74860 -0.66926 -0.59775 -0.51034 -0.45623 -0.45237 -0.43089 -0.40296 -0.37832 -0.36413 -0.34375 -0.33477 -0.31808 -0.24711 -0.21959 -0.21252 -0.08537 0.07536 0.09037 0.10325 0.10542 0.12106 0.15032 0.15939 0.15997 0.17117 0.18129 0.18852 0.19320 0.24579 0.25538 0.26335 0.26735 0.27661 0.29511 0.30797 0.31774 0.37847 0.40635 0.50127 0.55439 0.55648 0.59664 0.61803 0.66433 0.71375 0.71632 0.80916 0.85627 0.88455 0.90020 0.95948 1.04342 1.05454 1.06813 1.08346 1.09274 1.14978 1.21818 1.28612 1.38938 1.66435 22.48578 22.54101 22.61135 31.26900 31.48150 41.52726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C H H H H H H H H -0.304687 0.072070 -0.062366 -0.307841 -0.648897 -0.655042 0.244069 0.239250 0.252696 0.226853 0.217152 0.247568 0.231315 0.247860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.304687 0.072070 -0.062366 0.175478 0.047803 0.071701 0.00000 3.22534202e-01 -4.87893657e-01 -1.33214554e-03 6.81596503e+01 4.57418888e+00 5.30057879e+01 -3.26138851e+00 -7.01667815e-01 3.82002422e+01 -8.6606 -3.8206 -0.0011 -0.0003 -0.0002 7.8052 56.3954 157.4343 184.0143 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 56.1503 157.4248 184.0136 215.1898 289.7732 335.6311 432.9698 577.8436 660.0583 802.1954 831.9512 956.8901 1012.5654 1044.1814 1096.4957 1121.4264 1146.1224 1230.5065 1249.2053 1335.0796 1383.8042 1391.1713 1433.4624 1446.0053 1457.4466 1458.1749 1468.5037 1487.2612 2962.8508 2999.8654 3033.4131 3035.8537 3097.0560 3104.9202 3127.3239 3128.5563 2.6913 1.0686 2.5745 1.1752 2.5265 3.6411 3.2797 4.3408 4.1948 1.1725 3.3163 3.8476 2.2589 1.3777 2.2407 1.6604 1.7216 3.8728 1.5377 1.3852 1.5241 1.2321 1.4605 1.0472 1.3255 1.1078 1.0854 1.0519 1.0359 1.0354 1.0619 1.0973 1.0992 1.1012 1.1036 1.0991 0.0050 0.0156 0.0514 0.0321 0.1250 0.2417 0.3622 0.8540 1.0768 0.4446 1.3524 2.0757 1.3645 0.8850 1.5872 1.2303 1.3324 3.4549 1.4138 1.4547 1.7195 1.4049 1.7682 1.2901 1.6589 1.3878 1.3791 1.3709 5.3576 5.4899 5.7569 5.9584 6.2121 6.2549 6.3592 6.3386 1.0324 0.6539 2.7719 1.4699 13.8892 18.5088 1.7987 6.7167 1.1159 4.3563 5.5226 4.2458 17.2777 0.2572 8.0339 12.5126 3.6572 34.7468 2.5182 3.2415 55.8725 12.8586 10.9914 18.0783 52.6193 9.7090 4.3980 12.5681 18.8531 20.3849 11.0485 27.1837 23.8264 6.5002 16.8096 20.5477 8 7 7 6 6 6 1 1 1 1 1 1 1 1 0.05 -0.04 0.16 -0.01 -0.04 0.09 -0.06 -0.01 -0.04 -0.02 -0.10 0.09 0.09 0.14 -0.16 -0.06 0.04 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