Gaussian 09 GINC-KIMIK2026 CBGUSER 000278150 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.047 0 1 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31696.inp" -scrdir="/scratch/" chk=000278150.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 000278150 1 2 3 4 5 6 7 8 9 10 16 16 14 14 14 14 12 12 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 0 0 2 2 2 2 0 0 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 2 3 3 4 4 5 6 7 8 5 5 4 7 6 10 7 8 8 9 1.2189 1.21 1.3411 1.3728 1.3664 1.022 1.4677 1.3551 1.4476 1.0832 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 4 3 3 6 1 1 2 4 3 3 5 6 6 7 3 4 4 4 5 5 5 6 7 7 7 8 8 8 7 6 10 10 2 7 7 8 5 8 8 7 9 9 104.3936 114.7686 122.8748 122.3566 126.3768 115.1064 118.5168 105.2832 125.5041 108.3528 126.1431 107.2018 125.4419 127.3563 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 7 7 4 4 3 10 1 1 2 2 4 4 3 3 5 5 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 7 4 4 7 7 6 6 7 7 7 7 8 8 8 8 8 8 6 10 5 8 8 8 3 8 3 8 7 9 6 9 6 9 -0.0186 179.9889 -179.9966 0.0345 -0.0062 179.9864 179.9617 -0.0748 -0.0102 179.9532 0.0273 179.9936 -0.0398 179.9946 179.9915 0.026 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= 1378 NPrTT= 7434 LenC2= 1332 LenP2D= 5250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.12D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00796 0.01309 0.01676 0.01762 0.01915 0.02014 0.09938 0.14926 0.15994 0.22295 0.24143 0.24899 0.25165 0.28914 0.33717 0.35596 0.36617 0.44041 0.44643 0.49377 0.53174 0.60451 0.74575 0.97645 RFO step: Lambda=-7.44440128D-07. 1 2 0.00030887 0.00000012 0.00000016 0.00000007 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 2.44684 2.42726 2.57337 2.58889 2.61248 1.92691 2.75226 2.58413 2.69062 2.05020 1.76885 2.04371 2.11879 2.12068 2.19056 2.01672 2.07591 1.78717 2.13146 1.93350 2.21823 1.89154 2.12765 2.26400 0.00031 -3.14152 3.14145 -0.00020 -0.00028 3.14155 3.14129 -0.00022 -0.00014 3.14153 0.00012 -3.14150 0.00006 -3.14150 3.14158 0.00002 0.00011 -0.00024 -0.00044 0.00021 -0.00021 -0.00002 -0.00002 -0.00024 0.00000 0.00002 0.00001 0.00008 -0.00006 -0.00001 -0.00010 0.00007 0.00002 0.00010 0.00009 -0.00014 0.00005 -0.00004 0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00037 -0.00027 0.00012 -0.00026 -0.00001 -0.00019 -0.00019 0.00030 0.00000 0.00007 0.00014 -0.00007 -0.00006 0.00030 -0.00018 -0.00012 0.00001 0.00029 -0.00027 -0.00002 0.00005 0.00007 -0.00011 0.00004 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00014 -0.00013 0.00013 0.00015 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00031 -0.00005 -0.00070 0.00043 -0.00036 -0.00004 -0.00007 -0.00035 -0.00009 0.00004 -0.00001 0.00012 -0.00023 0.00010 -0.00071 0.00047 0.00025 0.00017 0.00008 -0.00020 0.00011 -0.00008 0.00016 -0.00008 -0.00110 -0.00028 0.00046 0.00071 0.00103 0.00020 0.00041 0.00012 0.00011 -0.00018 -0.00047 -0.00033 -0.00015 -0.00031 0.00011 -0.00005 -0.00001 -0.00042 -0.00097 0.00054 -0.00062 -0.00004 -0.00026 -0.00054 0.00020 0.00004 0.00006 0.00026 -0.00030 0.00004 -0.00041 0.00029 0.00013 0.00018 0.00037 -0.00047 0.00009 -0.00003 0.00023 -0.00019 -0.00106 -0.00027 0.00044 0.00068 0.00099 0.00020 0.00027 0.00000 0.00024 -0.00003 -0.00046 -0.00032 -0.00014 -0.00029 0.00011 -0.00005 2.44683 2.42684 2.57240 2.58944 2.61187 1.92686 2.75200 2.58359 2.69082 2.05024 1.76891 2.04398 2.11849 2.12072 2.19014 2.01700 2.07604 1.78735 2.13183 1.93303 2.21832 1.89151 2.12787 2.26381 -0.00075 3.14139 -3.14129 0.00047 0.00071 -3.14143 3.14156 -0.00023 0.00010 3.14150 -0.00034 3.14136 -0.00009 3.14139 -3.14150 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000110 0.000905 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.087942e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 5 6 7 8 5 5 4 7 6 10 7 8 8 9 1.2948 1.2844 1.3618 1.37 1.3825 1.0197 1.4564 1.3675 1.4238 1.0849 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 4 3 3 6 1 1 2 4 3 3 5 6 6 7 3 4 4 4 5 5 5 6 7 7 7 8 8 8 7 6 10 10 2 7 7 8 5 8 8 7 9 9 101.3476 117.0962 121.3978 121.506 125.5097 115.5495 118.9408 102.3976 122.1234 110.7815 127.0951 108.3771 121.9052 129.7177 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 7 7 4 4 3 10 1 1 2 2 4 4 3 3 5 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 4 4 7 7 6 6 7 7 7 7 8 8 8 8 8 6 10 5 8 8 8 3 8 3 8 7 9 6 9 6 0.0176 180.0039 -180.008 -0.0117 -0.016 -180.0023 179.9829 -0.0127 -0.008 179.9964 0.0069 180.0051 0.0032 180.0051 -180.0008 -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 0 112.047 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; 0.000000 2.167834 0.000000 3.560154 2.843194 0.000000 4.391888 4.116121 1.341063 0.000000 1.218928 1.210028 2.525678 3.572844 0.000000 4.137416 4.548900 2.280563 1.366417 3.676253 0.000000 2.271174 2.305255 1.372770 2.144343 1.467735 2.256527 0.000000 2.839447 3.658963 2.287201 2.163220 2.599207 1.355095 1.447553 0.000000 2.761260 4.173040 3.334601 3.214698 2.988146 2.170732 2.274137 1.083238 0.000000 5.393541 4.923387 2.081042 1.021972 4.515001 2.099103 3.129162 3.141072 4.156681 0.000000 5.5554991 1.6356843 1.2636367 -14.08396 -10.01464 -9.98387 -1.19785 -1.07724 -1.02820 -0.87473 -0.82233 -0.72412 -0.62666 -0.56976 -0.53670 -0.52833 -0.50707 -0.46387 -0.46234 -0.45430 -0.32046 -0.30771 -0.29967 -0.29254 -0.28518 -0.27590 -0.25928 -0.13953 -0.08921 -0.02076 0.00983 0.06374 0.10091 0.11283 0.13025 0.15313 0.17968 0.23468 0.24920 0.25589 0.28794 0.31048 0.31892 0.34853 0.37896 0.39439 0.41139 0.42387 0.47360 0.48269 0.49588 0.52339 0.52673 0.54149 0.54906 0.56178 0.57024 0.61855 0.66213 0.70764 0.72207 0.75034 0.76220 0.78584 0.86552 0.88630 0.98750 1.07247 1.14160 1.27506 1.33742 1.39008 1.55437 1.77237 22.29185 22.55074 31.22994 31.29801 31.42226 31.45305 41.44880 41.56782 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 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 -18.81692 -18.81607 -14.24930 -14.15252 -14.09407 -14.08396 -10.01464 -9.98387 -1.19785 -1.07724 -1.02820 -0.87473 -0.82233 -0.72412 -0.62666 -0.56976 -0.53670 -0.52833 -0.50707 -0.46387 -0.46234 -0.45430 -0.32046 -0.30771 -0.29967 -0.29254 -0.28518 -0.27590 -0.25928 -0.13953 -0.08921 -0.02076 0.00983 0.06374 0.10091 0.11283 0.13025 0.15313 0.17968 0.23468 0.24920 0.25589 0.28794 0.31048 0.31892 0.34853 0.37896 0.39439 0.41139 0.42387 0.47360 0.48269 0.49588 0.52339 0.52673 0.54149 0.54906 0.56178 0.57024 0.61855 0.66213 0.70764 0.72207 0.75034 0.76220 0.78584 0.86552 0.88630 0.98750 1.07247 1.14160 1.27506 1.33742 1.39008 1.55437 1.77237 22.29185 22.55074 31.22994 31.29801 31.42226 31.45305 41.44880 41.56782 -0.00377 0.58049 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06476 0.00521 0.08750 -0.00382 -0.01965 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0.01262 -0.00242 0.02235 -0.04233 -0.01302 0.13367 0.00891 0.02626 0.00003 0.00594 -0.00001 0.16416 -0.21397 -0.08017 -0.00016 -0.00002 0.00001 0.00177 -0.02506 -0.00492 0.00002 0.00003 0.00003 0.06872 0.05154 -0.15690 0.02483 0.00373 0.01566 0.01458 0.11938 -0.00010 -0.05191 -0.06702 -0.04453 -0.00002 0.22957 0.00247 -0.00005 -0.08831 -0.04137 0.06691 -0.05784 0.00000 0.00035 -0.03968 0.06813 0.00014 -0.15092 -0.05567 -0.05398 -0.00012 -0.06648 0.00003 -0.08544 0.01287 0.09884 -0.04218 0.29330 0.16990 0.60848 1.09587 -0.31892 0.52175 -0.55960 0.10349 0.00305 0.04143 0.00120 0.01378 -0.00257 0.02072 -0.01165 -0.00061 -0.00081 -0.00004 -0.00002 0.00154 0.00073 -0.00050 0.00261 0.00156 0.00199 -0.00490 -0.00278 0.00096 -0.01731 0.01701 -0.00413 0.01516 0.00834 -0.02392 -0.00006 0.01574 0.00008 0.08331 -0.11961 -0.10064 -0.00021 -0.00003 -0.00006 -0.02666 0.00918 -0.00426 -0.00001 0.00015 0.00004 0.15353 0.20798 -0.90412 0.09328 -0.13295 -0.26229 0.42470 1.21550 -0.00149 -0.11605 -1.52895 -1.38333 -0.00113 1.97035 -1.25399 -0.00015 0.43812 -0.54648 -0.36023 0.66798 -0.00048 0.00711 -0.78634 -0.27520 0.00658 -1.87886 -1.22263 0.52395 0.00061 1.44714 0.00384 0.63419 -1.06433 -0.46022 -0.12080 -1.32913 -1.90605 -1.19315 -2.55635 0.90488 -1.19930 2.56142 -0.59976 -0.08290 -0.12175 -0.03365 -0.07994 -0.03022 -0.11269 0.13393 0.02260 -0.00869 0.00000 -0.00001 0.00009 0.00001 -0.00014 -0.00016 0.00007 -0.00004 0.00096 0.05389 -0.00118 0.00409 0.10889 0.11205 0.12565 0.11908 0.14376 0.00032 -0.06571 0.00000 -0.06882 0.07437 -0.07095 -0.00014 -0.00001 0.00002 0.00587 0.01506 -0.01559 0.00001 -0.00001 -0.00007 0.19024 0.05021 0.04175 -0.00579 -0.08143 0.02419 -0.03935 -0.02113 0.00000 0.04156 0.00532 0.04582 0.00006 0.08904 0.09796 0.00002 -0.00205 -0.05431 -0.33353 -0.05803 0.00001 -0.00026 0.04076 0.11921 0.00043 -0.17725 -0.02311 -0.16614 -0.00021 0.05290 0.00016 -0.03024 -0.39827 -0.53754 0.33511 0.02193 1.10838 0.18109 -0.32922 -0.12505 0.11016 0.03891 -0.08254 -0.00515 -0.00137 0.00346 0.00418 -0.00766 0.00573 0.00308 0.00204 -0.00025 0.00025 0.00009 0.00091 -0.00012 0.00032 0.00021 0.00184 0.00141 -0.00024 0.00318 -0.00293 0.00694 0.00632 0.01509 0.04030 0.06443 0.05755 0.00012 -0.02428 -0.00001 -0.05694 0.07205 -0.14656 -0.00027 -0.00002 0.00006 0.02227 0.03297 -0.02128 0.00005 -0.00004 -0.00060 1.63212 0.66770 0.90723 0.43520 -0.07360 -0.81195 -0.48037 0.06614 0.00034 0.29229 -0.14045 0.31381 0.00060 -0.34281 -0.04074 0.00007 0.13480 -0.12508 -0.02794 -0.64369 -0.00033 0.00212 -0.24144 0.47310 0.00140 -0.70180 -0.01838 -0.85707 -0.00101 -0.11115 0.00026 0.04824 2.23872 2.63545 -0.23511 -0.17457 0.67170 -0.34816 0.19800 -0.54763 -0.93049 0.04184 -0.06549 -0.13324 -0.09918 0.00520 -0.06559 -0.02157 -0.05508 -0.03496 -0.01181 -0.01201 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 1.13262 0.85891 0.98412 0.90911 1.31629 0.98098 1.04819 0.39462 0.20090 0.35255 1.13262 0.85888 0.98717 0.90596 1.25839 1.05140 1.03326 0.34819 0.22763 0.33829 1.16000 0.83005 0.91339 0.78300 0.82773 1.14185 0.86868 -0.05634 0.23712 0.25988 1.15934 0.83103 0.86240 0.67591 0.96819 0.95279 1.13088 0.16167 0.16958 0.39690 1.15947 0.83059 0.90411 0.52837 1.01610 0.97748 1.00070 0.18353 0.02564 0.28235 1.16005 0.83006 0.91604 0.78936 1.12622 0.82958 0.87427 0.21074 -0.01857 0.28322 1.17433 0.81427 0.78225 0.29135 0.82085 0.86956 0.88960 -0.03834 0.06544 0.23882 1.17440 0.81428 0.77889 0.47783 0.82919 0.97914 0.79201 0.09666 0.12874 0.21040 0.50330 0.19194 0.47950 0.13218 4.0304 0.2094 0.0002 4.0359 -48.0946 -45.8060 -43.7237 6.6357 -0.0041 -0.0049 -2.2198 0.0688 2.1511 6.6357 -0.0041 -0.0049 23.2569 -6.5216 0.0089 13.3885 26.2854 -0.0098 -5.0604 1.0349 0.0076 -0.0056 -740.3325 -242.0478 -38.9205 62.9993 -0.0146 -4.9065 0.0079 0.0251 0.0273 -159.0716 -125.1647 -50.0285 -0.0195 0.0022 -2.7702 0 0 0 0 0 0 0 0 0 0 112.047 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; 0.000000 2.293113 0.000000 3.598283 2.806699 0.000000 4.420227 4.104083 1.361768 0.000000 1.294812 1.284449 2.473868 3.523820 0.000000 4.195330 4.607002 2.341071 1.382466 3.676964 0.000000 2.329034 2.362521 1.369984 2.113155 1.456433 2.263816 0.000000 2.873816 3.705515 2.299623 2.143107 2.578738 1.367461 1.423813 0.000000 2.818634 4.269439 3.354287 3.188365 3.013329 2.148298 2.275622 1.084917 0.000000 5.418132 4.888359 2.083499 1.019675 4.458079 2.103402 3.094596 3.121069 4.127181 0.000000 5.2571339 1.6341754 1.2466541 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= 83 83 83 84 84 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 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 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 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= 1378 NPrTT= 7434 LenC2= 1332 LenP2D= 5239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.04D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -445.968771322923 -445.921806706747 0.046964616176 -446.156955463792 -0.235148757045 -446.126405446372 0.030550017419 -446.144596804923 -0.018191358550 -446.183994987344 -0.039398182421 -446.184366469242 -0.000371481898 -446.184435181587 -0.000068712345 -446.184437287204 -0.000002105617 -446.184437714766 -0.000000427562 -446.184397056665 0.000040658101 -446.184396940004 0.000000116661 -446.184397079901 -0.000000139897 -446.184397088089 -0.000000008188 -446.184397114051 -0.000000025962 -446.184397114871 -0.000000000820 -446.184397114908 -0.000000000037 -446.184397114922 -0.000000000014 -446.184397114919 0.000000000003 -446.184397115 19 4.449695137296e+02 -1.758549392955e+03 5.107296222224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58569718e+00 8.23982971e-02 8.22699007e-05 1 2 3 4 5 6 7 8 9 10 8 8 7 7 7 7 6 6 1 1 -0.034922336 -0.093926561 -0.000006168 -0.052964433 0.089846153 0.000035359 -0.028301882 0.018438189 -0.000058455 -0.006686734 -0.010273489 0.000016952 0.079288638 0.008661318 -0.000049271 0.023338310 -0.020762162 0.000046680 0.035046755 -0.008081923 0.000109013 -0.017311489 0.019910647 -0.000096155 0.004967385 -0.002274197 0.000001316 -0.002454214 -0.001537975 0.000000730 0.093926561 0.032442761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -446.200654109470 -446.200668505358 -0.000014395888 -446.200663726070 0.000004779288 -446.200671799476 -0.000008073406 -446.200672945162 -0.000001145686 -446.200673445222 -0.000000500060 -446.200673470923 -0.000000025701 -446.200673476510 -0.000000005587 -446.200673476782 -0.000000000272 -446.200673476819 -0.000000000037 -446.200673476821 -0.000000000001 -446.200673476823 -0.000000000003 -446.200673477 12 4.445165775836e+02 -1.749158022899e+03 5.064209141589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -18.820903 -18.819133 -14.236590 -14.152601 -14.101798 -14.093121 -10.022613 -9.987854 -1.132415 -1.072051 -0.976239 -0.880322 -0.822887 -0.723764 -0.629465 -0.572532 -0.541926 -0.500155 -0.498847 -0.457279 -0.456890 -0.451884 -0.332062 -0.311257 -0.301743 -0.295019 -0.284829 -0.273033 -0.255660 -0.157484 -0.100594 -0.023589 0.007064 0.056410 0.090614 0.100600 0.106605 0.120862 0.164315 0.207320 0.224974 0.246982 0.265615 0.306861 0.318924 0.339410 0.375391 0.395215 0.405377 0.416239 0.469352 0.479218 0.502412 0.510722 0.519049 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80.047399 80.060677 105.851546 105.839271 4.445165775836D+02 PT248.800S 2018-03-25T18:29:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C H H -0.178275 -0.141792 0.034649 -0.308670 0.091651 -0.000978 0.091884 -0.281550 0.304761 0.388321 0.00000 -14.09312 -10.02261 -9.98785 -1.13242 -1.07205 -0.97624 -0.88032 -0.82289 -0.72376 -0.62947 -0.57253 -0.54193 -0.50016 -0.49885 -0.45728 -0.45689 -0.45188 -0.33206 -0.31126 -0.30174 -0.29502 -0.28483 -0.27303 -0.25566 -0.15748 -0.10059 -0.02359 0.00706 0.05641 0.09061 0.10060 0.10660 0.12086 0.16431 0.20732 0.22497 0.24698 0.26561 0.30686 0.31892 0.33941 0.37539 0.39522 0.40538 0.41624 0.46935 0.47922 0.50241 0.51072 0.51905 0.53594 0.54353 0.55517 0.56582 0.61527 0.66058 0.69804 0.71971 0.76501 0.77662 0.78944 0.86747 0.88311 0.98276 1.06575 1.13928 1.29219 1.32820 1.39024 1.53256 1.71275 22.27921 22.55718 31.23218 31.30818 31.40600 31.44397 41.42739 41.52552 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 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5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S 1.13279 0.85879 0.99379 0.93409 1.30329 0.93652 1.03708 0.41474 0.22086 0.36873 1.13280 0.85876 0.99713 0.93141 1.24901 1.00025 1.02488 0.37471 0.24029 0.35534 1.16012 0.82990 0.92347 0.80238 0.81823 1.12021 0.86885 -0.03938 0.22120 0.25960 1.15938 0.83100 0.86266 0.68591 0.96328 0.95049 1.12196 0.17124 0.17594 0.40264 1.15963 0.83054 0.89711 0.61428 0.99216 0.95216 0.97728 0.17091 0.02839 0.30349 1.16017 0.82993 0.92563 0.80941 1.10954 0.81414 0.87061 0.20519 -0.01371 0.28428 1.17431 0.81426 0.78555 0.26027 0.81908 0.87914 0.89394 -0.06815 0.04811 0.23019 1.17439 0.81427 0.77959 0.47287 0.82802 0.98285 0.79325 0.09260 0.13281 0.20790 0.50273 0.19109 0.48244 0.13299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C H H -0.200675 -0.164597 0.035431 -0.324496 0.074051 0.004801 0.163300 -0.278561 0.306182 0.384563 0.00000 1.71524398e+00 6.32039846e-02 -4.89910608e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3597 0.1606 -0.0001 4.3627 -48.8637 -45.6274 -43.9644 6.1992 -0.0023 -0.0001 -2.7119 0.5244 2.1875 6.1992 -0.0023 -0.0001 24.2613 -6.7877 0.0085 13.8505 25.3880 -0.0089 -4.4999 0.9983 0.0066 -0.0084 -750.7069 -250.6327 -39.1359 61.8283 0.0074 -2.5496 0.0377 0.0320 0.0456 -161.0467 -126.5684 -51.7080 0.0054 0.0091 -1.8859 0 -446.2006735 3.043E-9 1.845E-4 -2.0162002,0.3898828,1.6263173,4.6089565,-0.001702,-0.0000965 C01 [X(C2H2N4O2)] 1.715244 0.063204 -0.000049 @ -0.000108036 -0.000078750 0.000008961 0.000080325 -0.000234179 0.000007450 0.000620876 0.000043543 0.000036993 -0.000370669 -0.000124283 -0.000034428 0.000053547 0.000272871 -0.000025709 -0.000283485 0.000196574 0.000027000 -0.000259231 -0.000134424 -0.000008605 0.000331765 0.000057947 -0.000005294 -0.000032375 -0.000008779 -0.000001054 -0.000032716 0.000009481 -0.000005313 112.047 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278150 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H2N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.047 0 1 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32124.inp" -scrdir="/scratch/" chk=000278150-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 000278150 1 2 3 4 5 6 7 8 9 10 16 16 14 14 14 14 12 12 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 0 0 2 2 2 2 0 0 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| 0.000645 0.000194 0.001018 0.000338 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -7.883257e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.0198242462 84 200 84 29 29 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 0 112.047 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; 0.000000 2.293113 0.000000 3.598284 2.806700 0.000000 4.420227 4.104083 1.361767 0.000000 1.294813 1.284449 2.473868 3.523820 0.000000 4.195331 4.607003 2.341072 1.382467 3.676965 0.000000 2.329035 2.362521 1.369984 2.113154 1.456434 2.263816 0.000000 2.873816 3.705515 2.299623 2.143107 2.578738 1.367461 1.423813 0.000000 2.818634 4.269439 3.354287 3.188365 3.013329 2.148298 2.275621 1.084917 0.000000 5.418133 4.888360 2.083499 1.019675 4.458080 2.103402 3.094596 3.121069 4.127180 0.000000 C2H2N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 112.047 AuxInfo=1/0/N:8,7,6,3,4,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1N2NNN2C3C3HH/rB:;;s3;s1s2;s4;s3s5;s6s7;s8;s4;/rC:;;;;;;;;;; 5.2571332 1.6341749 1.2466538 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= 7434 LenC2= 1332 LenP2D= 5239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.04D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 84 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -445.962046168787 -445.843944167647 0.118102001140 -446.095972498051 -0.252028330403 -445.859127819528 0.236844678523 -446.180227483175 -0.321099663647 -446.199642287054 -0.019414803879 -446.200514658902 -0.000872371848 -446.200671899541 -0.000157240639 -446.200699707197 -0.000027807656 -446.200705152764 -0.000005445567 -446.200668788577 0.000036364186 -446.200665370017 0.000003418560 -446.200668724775 -0.000003354758 -446.200668932108 -0.000000207333 -446.200668942962 -0.000000010854 -446.200668944242 -0.000000001279 -446.200668944365 -0.000000000123 -446.200668944384 -0.000000000019 -446.200668944 18 4.445166207958e+02 -1.749158059840e+03 5.064209458531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 939524096 MDV= 933108980 LenX= 933108980 LenY= 933101483 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= 3570 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7289280. 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= 3570 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= 4.83D-15 3.03D-09 XBig12= 2.54D+02 1.17D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.83D-15 3.03D-09 XBig12= 4.67D+02 6.70D+00. 30 vectors produced by pass 2 Test12= 4.83D-15 3.03D-09 XBig12= 6.64D-01 1.18D-01. 30 vectors produced by pass 3 Test12= 4.83D-15 3.03D-09 XBig12= 1.38D-03 6.13D-03. 30 vectors produced by pass 4 Test12= 4.83D-15 3.03D-09 XBig12= 2.84D-07 1.26D-04. 11 vectors produced by pass 5 Test12= 4.83D-15 3.03D-09 XBig12= 4.96D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 4.83D-15 3.03D-09 XBig12= 1.23D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 163 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.300 0.514 64.460 -0.001 0.000 22.296 156.236 0.370 204.873 -0.003 -0.004 32.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT135.500S 2018-03-25T18:30:20.000+02:00 -18.82090 -18.81913 -14.23659 -14.15260 -14.10180 -14.09312 -10.02261 -9.98785 -1.13241 -1.07205 -0.97624 -0.88032 -0.82289 -0.72376 -0.62946 -0.57253 -0.54192 -0.50015 -0.49885 -0.45728 -0.45689 -0.45188 -0.33206 -0.31126 -0.30174 -0.29502 -0.28483 -0.27303 -0.25566 -0.15748 -0.10059 -0.02359 0.00706 0.05641 0.09061 0.10060 0.10660 0.12086 0.16431 0.20732 0.22497 0.24701 0.26561 0.30687 0.31892 0.33941 0.37540 0.39521 0.40538 0.41624 0.46937 0.47921 0.50242 0.51072 0.51905 0.53592 0.54354 0.55516 0.56582 0.61528 0.66058 0.69804 0.71971 0.76501 0.77661 0.78948 0.86748 0.88313 0.98277 1.06575 1.13929 1.29219 1.32820 1.39024 1.53256 1.71273 22.27922 22.55719 31.23218 31.30818 31.40600 31.44397 41.42739 41.52552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C H H -0.200663 -0.164595 0.035432 -0.324506 0.074032 0.004795 0.163331 -0.278578 0.306189 0.384562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N N N C C -0.200663 -0.164595 0.035432 0.060056 0.074032 0.004795 0.163331 0.027612 0.00000 -1.71617515e+00 2.77400969e-02 1.21797367e-04 7.53001431e+01 5.14260741e-01 6.44597193e+01 -5.86047958e-04 -3.25602287e-05 2.22961938e+01 -9.1352 -0.0007 0.0004 0.0006 5.9700 7.1466 61.9237 213.0160 214.3944 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 61.9199 213.0157 214.3927 415.5514 506.2353 609.3873 633.2106 706.5462 726.1807 749.3271 868.0261 915.0019 961.1165 1044.3535 1142.5483 1152.4577 1211.1316 1288.2754 1334.9546 1374.0708 1415.8767 1450.7158 3277.5583 3610.8883 8.4999 8.6605 8.4845 11.8685 9.6537 7.6278 5.9624 1.2118 5.8570 14.4163 1.3926 6.0091 5.1757 5.0320 3.0711 2.5750 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