Gaussian 09 GINC-KIMIK2033 CBGUSER 000225029 EM64L-G09RevD.01 10-Dec-2017 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 80.0482 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13106.inp" -scrdir="/scratch/" chk=000225029.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 000225029 1 2 3 4 5 6 7 8 9 10 14 14 14 14 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 6 5 6 5 7 8 6 9 10 1.4341 1.4342 1.4342 1.4341 1.3407 1.0104 1.0104 1.3407 1.0104 1.0104 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 5 5 5 5 7 6 6 9 1 1 2 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 8 8 9 10 10 2 3 3 2 4 4 82.9149 82.915 120.8357 120.8274 118.3365 120.8272 120.836 118.3364 97.085 131.4692 131.4458 97.0851 131.4452 131.4697 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 6 6 5 5 6 6 5 5 7 7 8 8 9 9 10 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 5 5 6 6 5 5 5 5 6 6 6 6 2 3 2 4 1 3 1 4 1 2 1 2 1 2 1 2 -0.012 179.9458 0.012 -179.9538 0.012 -179.9458 -0.012 179.9538 0.1485 -179.9073 179.9039 -0.152 -0.1462 179.8991 -179.9024 0.1429 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 50 100 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 972 LenP2D= 3877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.84D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01240 0.01789 0.02000 0.02476 0.02476 0.02476 0.02476 0.15661 0.16000 0.16000 0.16000 0.25000 0.25000 0.34259 0.34538 0.38037 0.40394 0.43730 0.45677 0.45902 0.45904 0.45906 0.57047 0.59970 RFO step: Lambda=-8.71363133D-06 EMin= 1.23961677D-02 1 2 3 0.00111587 0.00000115 0.00000000 0.00000115 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.71121 2.71150 2.71150 2.71120 2.53164 1.92628 1.92627 2.53164 1.92627 1.92628 1.36791 1.36791 2.09582 2.09568 2.09169 2.09568 2.09582 2.09169 1.77368 2.25488 2.25462 1.77368 2.25462 2.25488 -0.00006 3.14133 0.00006 -3.14129 0.00006 -3.14133 -0.00006 3.14129 0.00083 -3.14102 3.14101 -0.00084 -0.00085 3.14105 -3.14106 0.00083 -0.00035 -0.00034 -0.00034 -0.00035 0.00032 -0.00027 -0.00027 0.00032 -0.00027 -0.00027 -0.00002 -0.00002 -0.00029 -0.00029 0.00059 -0.00029 -0.00029 0.00059 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 -0.00080 -0.00080 -0.00082 0.00063 -0.00058 -0.00058 0.00063 -0.00058 -0.00058 0.00005 0.00005 -0.00186 -0.00185 0.00371 -0.00185 -0.00187 0.00371 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00001 0.00015 0.00019 -0.00015 -0.00024 -0.00015 -0.00019 0.00015 0.00024 -0.00044 -0.00038 0.00039 0.00045 0.00047 0.00035 -0.00034 -0.00046 -0.00082 -0.00080 -0.00080 -0.00082 0.00063 -0.00058 -0.00058 0.00063 -0.00058 -0.00058 0.00005 0.00005 -0.00186 -0.00185 0.00371 -0.00185 -0.00187 0.00371 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00001 0.00015 0.00019 -0.00015 -0.00024 -0.00015 -0.00019 0.00015 0.00024 -0.00044 -0.00038 0.00039 0.00045 0.00047 0.00035 -0.00034 -0.00046 2.71038 2.71070 2.71070 2.71038 2.53227 1.92570 1.92569 2.53227 1.92569 1.92570 1.36796 1.36796 2.09395 2.09383 2.09540 2.09383 2.09395 2.09540 1.77363 2.25489 2.25466 1.77363 2.25466 2.25489 0.00008 3.14151 -0.00008 -3.14153 -0.00008 -3.14151 0.00008 3.14153 0.00039 -3.14141 3.14140 -0.00040 -0.00038 3.14139 -3.14140 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000585 0.000224 0.003217 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.356843e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 3 4 4 4 5 6 5 6 5 7 8 6 9 10 1.4347 1.4349 1.4349 1.4347 1.3397 1.0193 1.0193 1.3397 1.0193 1.0193 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 5 5 5 5 7 6 6 9 1 1 2 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 8 8 9 10 10 2 3 3 2 4 4 78.3755 78.3755 120.0814 120.0738 119.8448 120.0736 120.0816 119.8448 101.6245 129.1951 129.1805 101.6245 129.1803 129.1952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-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 6 6 5 5 6 6 5 5 7 7 8 8 9 9 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 5 5 6 6 5 5 5 5 6 6 6 2 3 2 4 1 3 1 4 1 2 1 2 1 2 1 -0.0035 179.9847 0.0035 -179.9829 0.0035 -179.9847 -0.0035 179.9829 0.0475 -179.9674 179.9667 -0.0482 -0.0485 179.9686 -179.9693 -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 80.0482 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.149688 0.000000 2.529974 2.529837 0.000000 2.529832 2.529977 4.580450 0.000000 1.434131 1.434235 1.340704 3.239746 0.000000 1.434235 1.434127 3.239744 1.340706 1.899041 0.000000 2.815942 3.414449 1.010401 5.171725 2.051127 3.856612 0.000000 3.414448 2.815487 1.010424 5.171476 2.051064 3.856312 1.735233 0.000000 2.815474 3.414448 5.171467 1.010425 3.856308 2.051064 5.616145 5.877892 0.000000 3.414447 2.815954 5.171735 1.010399 3.856620 2.051130 5.878340 5.616167 1.735233 0.000000 14.2803528 2.5228326 2.1440545 -9.99904 -0.93709 -0.88021 -0.84933 -0.68827 -0.60352 -0.55568 -0.52806 -0.50404 -0.38743 -0.38417 -0.36832 -0.32586 -0.28061 -0.23611 -0.15845 -0.13631 -0.06781 0.04120 0.05187 0.07325 0.07400 0.09184 0.15368 0.17139 0.18297 0.23116 0.28095 0.28588 0.29926 0.33673 0.34262 0.34640 0.39960 0.40583 0.44973 0.45430 0.47372 0.54336 0.54556 0.55604 0.57709 0.59243 0.69610 0.72487 0.74920 0.76100 0.87929 0.89244 0.90072 0.92053 0.95363 1.09763 1.28810 1.37780 1.41135 1.41799 22.36947 22.46514 31.41269 31.42980 31.53752 31.55755 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 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 -14.05302 -14.05302 -13.94898 -13.94897 -9.99907 -9.99904 -0.93709 -0.88021 -0.84933 -0.68827 -0.60352 -0.55568 -0.52806 -0.50404 -0.38743 -0.38417 -0.36832 -0.32586 -0.28061 -0.23611 -0.15845 -0.13631 -0.06781 0.04120 0.05187 0.07325 0.07400 0.09184 0.15368 0.17139 0.18297 0.23116 0.28095 0.28588 0.29926 0.33673 0.34262 0.34640 0.39960 0.40583 0.44973 0.45430 0.47372 0.54336 0.54556 0.55604 0.57709 0.59243 0.69610 0.72487 0.74920 0.76100 0.87929 0.89244 0.90072 0.92053 0.95363 1.09763 1.28810 1.37780 1.41135 1.41799 22.36947 22.46514 31.41269 31.42980 31.53752 31.55755 -0.00001 0.00000 0.41070 0.42782 0.00000 -0.00002 -0.05765 0.00000 0.03669 -0.09138 -0.00001 0.01447 0.00000 0.02468 0.00000 -0.00002 -0.00001 0.00000 -0.07040 0.00000 -0.03430 0.00003 0.00000 -0.02216 0.00002 0.00006 -0.03210 0.00000 -0.00001 0.04856 0.04400 -0.00003 0.00000 0.00028 0.03612 0.00000 -0.00001 0.00000 -0.01547 -0.01119 0.00002 0.00812 0.00005 0.00002 0.00006 0.03817 0.01808 0.00122 -0.00001 0.00001 -0.01503 0.00001 0.00000 0.00003 -0.00130 0.00004 -0.04078 0.00002 0.00000 -0.04134 0.09881 -0.10303 -0.00621 0.00001 -0.00006 -0.10168 -1.24551 -1.24128 0.00000 0.00000 0.30697 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0.02152 -0.00047 0.45667 -0.00022 0.00001 0.72702 -1.58522 1.65998 -0.02823 -0.00001 -0.00001 -0.03094 -0.36051 -0.36567 -0.00019 -0.00003 -0.00955 -0.00851 -0.00001 -0.00122 0.15922 0.00000 -0.06994 0.26823 0.00002 -0.00345 -0.00001 -0.12740 0.00011 0.00012 0.00001 0.00000 0.34143 0.00017 0.08156 -0.00021 -0.00003 0.32558 -0.00021 -0.00120 0.32564 0.00003 0.00047 -1.28051 -1.23565 0.00121 -0.00025 -0.01002 -1.29970 0.00057 0.00057 -0.00006 -1.01998 -0.87935 0.00032 -0.88617 -0.00601 0.00003 -0.00194 0.20439 -0.18434 -0.00221 0.00019 -0.00009 0.85800 0.00000 -0.00014 0.00022 -0.10462 0.00004 -0.09944 0.00042 -0.00034 -1.78355 3.79213 -3.74929 0.08683 0.00005 -0.00001 0.05618 0.49489 0.56354 0.00000 0.00000 -0.00002 -0.00002 -0.00022 0.00001 -0.00186 0.03592 0.00118 -0.00180 -0.12734 0.00055 0.10079 0.00047 0.00025 -0.30776 0.35244 -0.00042 0.00434 0.00002 0.00645 -0.00004 -0.00015 -0.00031 -0.03291 0.00002 -0.00311 0.16583 -0.39977 0.00052 0.00298 -0.08008 0.39629 -0.00003 0.00074 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0.00000 0.09533 0.00021 0.00067 -0.71900 -0.74042 -0.00017 1.01387 -1.19896 0.02053 0.64240 -0.60142 1.04382 0.12700 0.00462 0.72646 0.38082 0.37018 -0.00429 0.22198 -0.13484 0.24632 -0.44594 -0.00366 0.00219 0.00263 -0.04656 0.32671 0.06950 -0.00094 0.07186 -1.66255 -1.74762 0.41057 0.50005 -1.10971 -1.12316 0.43492 -0.00645 -0.58345 -0.52168 -0.38580 0.15399 -0.04074 0.05192 0.00810 -0.00315 -0.01400 -0.01725 0.00014 0.00015 0.00000 -0.00012 -0.00022 -0.00013 0.03082 -0.08158 0.08289 -0.01993 -0.10285 -0.10612 0.14986 -0.16740 -0.00006 0.04723 -0.09214 -0.00001 0.00559 0.00015 -0.02515 0.00000 0.00026 -0.08515 -0.08583 -0.00014 -0.11637 0.07949 -0.00558 0.06142 -0.05708 0.08855 0.11692 0.00041 0.08013 0.08930 -0.00535 -0.00108 0.02035 0.00101 0.09165 -0.20173 -0.00133 0.00022 -0.00018 0.00583 -0.07339 0.04750 0.00010 0.22002 -0.09032 -0.19441 -0.12241 -0.33698 0.55394 0.42897 0.68094 0.73423 0.47254 0.44748 0.19724 -0.27583 0.00737 -0.00938 0.00629 -0.00912 0.01114 0.00088 0.00004 0.00014 0.00026 0.00010 0.00123 0.00091 -0.00063 -0.00182 0.00765 -0.02578 -0.03309 -0.04587 0.07841 -0.08270 -0.00004 0.05470 -0.07494 0.00017 0.02390 0.00000 -0.09533 -0.00020 0.00065 -0.71892 -0.73953 -0.00010 -1.01494 1.19920 0.02189 -0.64130 -0.60158 1.04413 -0.12719 0.00465 0.72631 0.38055 -0.37090 -0.00428 0.22197 0.13553 0.24625 -0.44600 -0.00365 0.00228 -0.00260 -0.04661 -0.32674 0.07005 -0.00100 0.07167 1.66278 1.74768 -0.40677 0.50198 -1.11108 -1.12156 -0.43646 0.00589 -0.58332 -0.52181 -0.38621 -0.15438 -0.04075 0.05188 0.00811 -0.00313 0.01403 -0.01728 1 N 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 N 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 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 1 N 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 N 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 1.15998 0.83019 0.89251 0.81025 0.78525 1.01936 1.04566 0.01515 0.32362 0.41424 1.15998 0.83019 0.89251 0.81025 0.78525 1.01936 1.04565 0.01515 0.32362 0.41423 1.15905 0.83137 0.83097 0.69139 0.98087 1.01818 1.16847 0.16641 0.16272 0.50056 1.15905 0.83137 0.83097 0.69139 0.98087 1.01818 1.16847 0.16641 0.16272 0.50056 1.17464 0.81408 0.80912 0.28753 0.86120 0.90062 0.69191 -0.04238 0.19753 0.17917 1.17464 0.81408 0.80912 0.28753 0.86120 0.90062 0.69191 -0.04238 0.19753 0.17917 0.48983 0.17039 0.48981 0.17038 0.48981 0.17038 0.48983 0.17039 0.0000 0.0000 0.0091 0.0091 -6.8694 -41.7044 -37.8775 -0.4931 0.0007 0.0000 21.9477 -12.8872 -9.0604 -0.4931 0.0007 0.0000 -0.0003 0.0217 0.0031 -0.0006 0.0012 0.0867 -0.0007 0.0065 0.0007 -0.0018 -266.4702 -154.8345 -37.3673 0.9651 -0.0018 0.6224 0.0000 -0.0069 0.0001 -66.2730 -103.1197 -30.7655 0.0000 -0.0011 1.0254 0 0 0 0 0 0 0 0 0 0 80.0482 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.224146 0.000000 2.506487 2.506477 0.000000 2.506475 2.506488 4.492548 0.000000 1.434708 1.434863 1.339685 3.152863 0.000000 1.434864 1.434707 3.152863 1.339685 1.813178 0.000000 2.766854 3.402773 1.019342 5.080685 2.050066 3.768550 0.000000 3.402661 2.766576 1.019341 5.080460 2.049988 3.768286 1.764169 0.000000 2.766570 3.402659 5.080455 1.019341 3.768283 2.049986 5.514273 5.789406 0.000000 3.402773 2.766859 5.080690 1.019342 3.768554 2.050068 5.789810 5.514284 1.764169 0.000000 13.3797195 2.6365382 2.2025209 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 978 LenP2D= 3899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.47D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -297.011641429674 -297.027172012399 -0.015530582725 -297.068228291841 -0.041056279442 -297.048545825588 0.019682466253 -297.155484536320 -0.106938710731 -297.161090771554 -0.005606235234 -297.161319950878 -0.000229179324 -297.161320923175 -0.000000972296 -297.161323411368 -0.000002488193 -297.161322303292 0.000001108076 -297.161322354131 -0.000000050838 -297.161322351326 0.000000002805 -297.161322376739 -0.000000025414 -297.161322380366 -0.000000003627 -297.161322380419 -0.000000000052 -297.161322380417 0.000000000001 -297.161322380 16 2.959413804572e+02 -1.124757747115e+03 3.164455605585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17355109e-06 5.63521026e-06 3.56670672e-03 1 2 3 4 5 6 7 8 9 10 7 7 7 7 6 6 1 1 1 1 0.000487883 0.032266688 -0.000011778 -0.000486616 -0.032268984 -0.000011776 -0.011237252 0.000153190 0.000104585 0.011239154 -0.000151721 0.000099159 -0.037180590 0.000528693 -0.000042540 0.037177390 -0.000525316 -0.000021908 0.001569379 0.008559846 -0.000028320 0.001311479 -0.008583951 -0.000029080 -0.001310607 0.008582851 -0.000029532 -0.001570220 -0.008561298 -0.000028810 0.037180590 0.013420086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -297.167184583280 -297.167632125428 -0.000447542147 -297.167580813246 0.000051312181 -297.167695443494 -0.000114630247 -297.167696840845 -0.000001397352 -297.167705545533 -0.000008704688 -297.167705557806 -0.000000012272 -297.167705624350 -0.000000066544 -297.167705629710 -0.000000005360 -297.167705630085 -0.000000000375 -297.167705630130 -0.000000000046 -297.167705630132 -0.000000000001 -297.167705630133 -0.000000000001 -297.167705630 13 2.959614050110e+02 -1.126842876700e+03 3.174544634801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.16005 0.83010 0.89820 0.82863 0.80514 0.99075 1.03868 0.03040 0.29530 0.40958 1.16005 0.83010 0.89820 0.82863 0.80514 0.99075 1.03868 0.03040 0.29530 0.40958 1.15907 0.83134 0.83129 0.69598 0.98144 1.01098 1.16666 0.16531 0.17025 0.50111 1.15907 0.83134 0.83129 0.69598 0.98144 1.01098 1.16666 0.16531 0.17025 0.50111 1.17466 0.81400 0.81268 0.29252 0.85835 0.89723 0.70282 -0.04780 0.19273 0.18115 1.17466 0.81400 0.81268 0.29252 0.85835 0.89723 0.70282 -0.04780 0.19273 0.18115 0.48599 0.17471 0.48599 0.17470 0.48599 0.17470 0.48599 0.17471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C H H H H -0.286830 -0.286828 -0.513426 -0.513427 0.121655 0.121655 0.339294 0.339307 0.339307 0.339293 0.00000 2.18609143e-06 1.97722794e-06 1.19684053e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0030 0.0030 -8.7124 -41.3740 -37.9154 -0.4628 0.0007 0.0000 20.6215 -12.0401 -8.5815 -0.4628 0.0007 0.0000 -0.0005 0.0213 -0.0209 -0.0007 0.0015 0.0263 -0.0008 0.0065 -0.0076 -0.0006 -270.1756 -159.4572 -37.3935 1.1063 0.0024 0.4648 0.0000 -0.0051 0.0001 -64.1850 -99.8217 -31.6405 -0.0001 -0.0005 0.9655 0 -297.1677056 9.078E-10 4.731E-4 15.3316039,-8.9514977,-6.3801062,-0.3441076,0.0005529,-0.0000101 C01[X(C2H4N4)] 0.0000022 0.000002 0.0011968 @ 0.000001461 -0.000514349 -0.000000841 -0.000001040 0.000513698 -0.000000827 0.001380953 -0.000019183 0.000037186 -0.001380760 0.000019144 0.000037739 -0.000786732 0.000015683 -0.000010100 0.000786175 -0.000014908 -0.000013984 -0.000531903 -0.000000857 -0.000012360 -0.000530864 0.000015563 -0.000012635 0.000530717 -0.000015589 -0.000012217 0.000531994 0.000000800 -0.000011960 80.0482 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000225029 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0482 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31307.inp" -scrdir="/scratch/" chk=000225029-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 000225029 1 2 3 4 5 6 7 8 9 10 14 14 14 14 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 1 1 1 1 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| 0.001380 0.000473 0.004782 0.001914 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.328769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 216.2592979801 68 160 68 22 22 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 80.0482 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.224146 0.000000 2.506487 2.506477 0.000000 2.506476 2.506488 4.492547 0.000000 1.434708 1.434864 1.339684 3.152863 0.000000 1.434864 1.434707 3.152862 1.339685 1.813178 0.000000 2.766854 3.402773 1.019342 5.080685 2.050065 3.768550 0.000000 3.402661 2.766576 1.019341 5.080460 2.049988 3.768286 1.764170 0.000000 2.766570 3.402660 5.080454 1.019341 3.768283 2.049986 5.514273 5.789406 0.000000 3.402773 2.766859 5.080689 1.019342 3.768554 2.050067 5.789809 5.514284 1.764169 0.000000 C2H4N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 80.0482 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.2,6.2/rA:10N2N2NNC3C3HHHH/rB:;;;s1s2s3;s1s2s4;s3;s3;s4;s4;/rC:;;;;;;;;;; 13.3797138 2.6365386 2.2025210 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= 990 NPrTT= 5188 LenC2= 978 LenP2D= 3899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.47D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 67 67 67 67 67 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -297.023262041562 -297.028158282728 -0.004896241166 -297.074195565673 -0.046037282945 -297.038919827540 0.035275738134 -297.163127863195 -0.124208035656 -297.167251469886 -0.004123606691 -297.167687143110 -0.000435673224 -297.167692295838 -0.000005152727 -297.167695607057 -0.000003311219 -297.167705418122 -0.000009811065 -297.167705380944 0.000000037178 -297.167705479322 -0.000000098379 -297.167705496635 -0.000000017312 -297.167705497715 -0.000000001080 -297.167705497738 -0.000000000023 -297.167705497737 0.000000000001 -297.167705497741 -0.000000000005 -297.167705498 17 2.959614034093e+02 -1.126842864487e+03 3.174544575993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 939524096 MDV= 936737696 LenX= 936737696 LenY= 936732631 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= 2346 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644571. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.07D-15 3.03D-09 XBig12= 2.03D+02 1.30D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.07D-15 3.03D-09 XBig12= 7.88D+01 3.08D+00. 30 vectors produced by pass 2 Test12= 3.07D-15 3.03D-09 XBig12= 5.67D-01 2.14D-01. 30 vectors produced by pass 3 Test12= 3.07D-15 3.03D-09 XBig12= 2.58D-04 5.20D-03. 23 vectors produced by pass 4 Test12= 3.07D-15 3.03D-09 XBig12= 2.05D-07 1.31D-04. 6 vectors produced by pass 5 Test12= 3.07D-15 3.03D-09 XBig12= 7.88D-12 8.02D-07. 2 vectors produced by pass 6 Test12= 3.07D-15 3.03D-09 XBig12= 1.03D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 151 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.121 -0.003 43.560 -0.001 0.000 22.361 177.610 -0.027 94.732 -0.003 0.000 31.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95S 2017-12-10T14:48:42.000+01:00 -14.04871 -14.04871 -13.95674 -13.95674 -10.00038 -10.00035 -0.94464 -0.87586 -0.84497 -0.70736 -0.59515 -0.54727 -0.52565 -0.50008 -0.39191 -0.36648 -0.36043 -0.32210 -0.29856 -0.23360 -0.17950 -0.14567 -0.06055 0.04154 0.05144 0.06450 0.08023 0.09075 0.14358 0.18034 0.18751 0.22968 0.28646 0.28968 0.29212 0.33378 0.33671 0.34798 0.40955 0.41454 0.44785 0.46869 0.47702 0.51448 0.54024 0.54751 0.57242 0.57883 0.68222 0.71530 0.74815 0.75923 0.87366 0.89413 0.89536 0.92651 0.96090 1.10319 1.28377 1.37567 1.41203 1.41578 22.36046 22.47441 31.41515 31.43988 31.53603 31.54165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C H H H H -0.286830 -0.286828 -0.513427 -0.513428 0.121655 0.121656 0.339293 0.339308 0.339308 0.339293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N N N C C -0.286830 -0.286828 0.165174 0.165173 0.121655 0.121656 0.00000 -4.52396112e-06 -2.15598608e-06 1.19804524e-03 8.41213629e+01 -3.05452136e-03 4.35596962e+01 -1.17994145e-03 -6.83717417e-06 2.23613514e+01 -192.6804 -10.6989 -0.0006 0.0005 0.0008 9.8204 17.9790 133.8028 277.0303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -192.6797 133.8028 277.0303 444.0526 542.8620 567.5175 585.7021 597.4837 636.1253 670.6249 751.1425 824.6218 923.0442 1004.9529 1126.0229 1404.1706 1473.0965 1585.8143 1621.3589 1726.8882 3522.2222 3527.3975 3667.1353 3667.3970 6.4005 4.5815 2.8062 3.6207 1.0920 1.3974 1.0078 1.2581 4.7280 5.5317 11.5905 7.9934 1.7837 12.3583 1.5037 3.7136 3.2390 1.1587 1.4287 7.7168 1.0440 1.0457 1.1045 1.1047 0.1400 0.0483 0.1269 0.4206 0.1896 0.2652 0.2037 0.2646 1.1272 1.4658 3.8530 3.2025 0.8954 7.3536 1.1233 4.3140 4.1411 1.7169 2.2128 13.5586 7.6312 7.6656 8.7514 8.7544 0.0000 48.3848 29.4952 0.0000 0.0001 0.0012 0.0016 546.8450 0.0005 0.0000 62.5259 59.4352 14.6165 0.0000 0.0000 118.0412 491.3340 0.0001 565.6634 0.0000 229.1849 0.0002 108.9488 0.0225 7 7 7 7 6 6 1 1 1 1 0.23 0.00 0.00 -0.23 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.43 0.00 0.00 -0.43 0.00 0.32 -0.17 0.00 -0.32 -0.17 0.00 0.32 0.17 0.00 -0.32 0.17 0.00 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.29 -0.36 0.00 -0.29 -0.36 0.00 -0.29 -0.36 0.00 0.29 -0.36 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 -0.33 0.30 0.00 0.33 0.30 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